Cas no 34893-92-0 (1,3-dichloro-5-isocyanatobenzene)
1,3-dichloro-5-isocyanatobenzene Chemical and Physical Properties
Names and Identifiers
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- 1,3-dichloro-5-isocyanatobenzene
- 1,3-DICHLORO-5-PHENYL ISOCYANATE
- 1,3-dichloro-5-isocyanato-benzen
- Benzene, 1,3-dichloro-5-isocyanato-
- 3,5-DICHLOROPHENYL ISOCYANATE
- 3,5-DICHLOROISOCYANATOBENZENE
- ISOCYANIC ACID 3,5-DICHLOROPHENYL ESTER
- 3,5-Dichlorophenylisocyantae
- 1-Isocyanato-3,5-dichlorobenzene
- 3,4-dichlorophenyl isocyanate
- 3,5-dichlorobenzenisocyanate
- 3,5-Dichlorophenyl i
- 4,5-Dichlorophenyl isocyanate
- Benzene,1,3-dichloro-5-isocyanato
- 1,3-Dichloro-5-isocyanato-benzene
- 3,5-Dichlorophenyl isocyantae
- EC 252-276-9
- 3, 5-dichlorophenyl isocyanate
- DTXSID2067878
- NS00002713
- AMY23241
- 3,5-dichloro-phenyl isocyanate
- 3,5dichlorophenyl isocyanate
- SCHEMBL93410
- EN300-118947
- 1,3-dichloro-5-iso-cyanatobenzene
- 1,3-Dichloro-5-isocyanatobenzene #
- 3,5-Dichlorophenyl isocyanate, 96%
- AKOS000173292
- ALUMINUMMOLYBDATE
- I0302
- 3,5-dichlorophenyl-isocyanate
- A6129
- LS-13245
- 34893-92-0
- EINECS 252-276-9
- 3,5-Dichlorophenylisocyanate
- D91122
- W-106701
- 3,5-dichloro-phenylisocyanate
- CS0063
- GEO-01007
- 3,5-Dichlorophenyl isocyanate, redistilled
- FT-0614565
- MFCD00013859
- 3,5-Dichlorophenyl isocyanate,97%
- 3,5-Dichloro-1-isocyanatobenzene; 3,5-Dichlorophenyl isocyanate
- DB-022042
- DTXCID4038922
- ALBB-021387
-
- MDL: MFCD00013859
- Inchi: 1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
- InChI Key: XEFUJGURFLOFAN-UHFFFAOYSA-N
- SMILES: ClC1C=C(C=C(C=1)N=C=O)Cl
- BRN: 510282
Computed Properties
- Exact Mass: 186.95900
- Monoisotopic Mass: 186.959169
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 169
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 4
- Topological Polar Surface Area: 29.4
Experimental Properties
- Color/Form: White crystals with pungent odor
- Density: 1.38?g/mL?at 25?°C(lit.)
- Melting Point: 32-34?°C (lit.)
- Boiling Point: 243 oC
- Flash Point: Degrees Fahrenheit:235.4°F
Degrees Celsius:113°C - Refractive Index: 1.6000 (estimate)
- Solubility: decomposes
- Water Partition Coefficient: decomposition
- PSA: 29.43000
- LogP: 2.96070
- Solubility: Insoluble in water
- Sensitiveness: Moisture Sensitive
1,3-dichloro-5-isocyanatobenzene Security Information
-
Symbol:
- Prompt:dangerous
- Signal Word:Danger
- Hazard Statement: H301,H311,H315,H319,H331,H335
- Warning Statement: P261,P280,P301+P310,P305+P351+P338,P311
- Hazardous Material transportation number:UN 2250 6.1/PG 2
- WGK Germany:3
- Hazard Category Code: 23/24/25-36/37/38
- Safety Instruction: S26-S27-S36/37/39-S45-S38-S37/39-S28A
- FLUKA BRAND F CODES:19-21
-
Hazardous Material Identification:
- HazardClass:6.1
- PackingGroup:II
- TSCA:Yes
- Storage Condition:0-10°C
- Safety Term:6.1
- Packing Group:II
- Risk Phrases:R26; R36/37/38; R42
1,3-dichloro-5-isocyanatobenzene Customs Data
- HS CODE:2929109000
- Customs Data:
China Customs Code:
2929109000Overview:
2929109000. Other isocyanates. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
1,3-dichloro-5-isocyanatobenzene Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd. | 389056-5G |
1,3-dichloro-5-isocyanatobenzene |
34893-92-0 | 5g |
¥706.66 | 2023-12-07 | ||
| Fluorochem | 050891-25g |
3,5-Dichlorophenyl isocyanate |
34893-92-0 | 97% | 25g |
£90.00 | 2022-03-01 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R012344-25g |
1,3-dichloro-5-isocyanatobenzene |
34893-92-0 | 97% | 25g |
¥779 | 2024-05-24 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R012344-5g |
1,3-dichloro-5-isocyanatobenzene |
34893-92-0 | 97% | 5g |
¥181 | 2024-05-24 | |
| TRC | D434895-5g |
1,3-Dichloro-5-isocyanatobenzene |
34893-92-0 | 5g |
$57.00 | 2023-05-18 | ||
| TRC | D434895-10g |
1,3-Dichloro-5-isocyanatobenzene |
34893-92-0 | 10g |
$ 114.00 | 2023-09-07 | ||
| TRC | D434895-25g |
1,3-Dichloro-5-isocyanatobenzene |
34893-92-0 | 25g |
$ 165.00 | 2022-06-05 | ||
| TRC | D434895-50g |
1,3-Dichloro-5-isocyanatobenzene |
34893-92-0 | 50g |
$362.00 | 2023-05-18 | ||
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D103628-100g |
1,3-dichloro-5-isocyanatobenzene |
34893-92-0 | 97% | 100g |
¥1972.90 | 2023-09-03 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | D103628-10g |
1,3-dichloro-5-isocyanatobenzene |
34893-92-0 | 97% | 10g |
¥308.90 | 2023-09-03 |
1,3-dichloro-5-isocyanatobenzene Suppliers
1,3-dichloro-5-isocyanatobenzene Related Literature
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G. Storch,M. Siebert,F. Rominger,O. Trapp Chem. Commun. 2015 51 15665
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Ge Shi,Xiao Dai,Qian Xu,Jun Shen,Xinhua Wan Polym. Chem. 2021 12 242
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Andreas Schmidt,Ariane Beutler,Marcel Albrecht,Bohdan Snovydovych,Francisco Javier Ramírez Org. Biomol. Chem. 2008 6 287
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Gui-Hua Zhang,Shuang Liang,Sheng Tang,Wei Chen,Zheng-Wu Bai Anal. Methods 2019 11 1604
Related Categories
- Solvents and Organic Chemicals Organic Compounds Benzenoids Benzene and substituted derivatives Chlorobenzenes
- Solvents and Organic Chemicals Organic Compounds Benzenoids Benzene and substituted derivatives Halobenzenes Chlorobenzenes
- Solvents and Organic Chemicals Organic Compounds cyanides/Cyanides
Additional information on 1,3-dichloro-5-isocyanatobenzene
Professional Introduction to 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0)
1,3-dichloro-5-isocyanatobenzene, identified by its Chemical Abstracts Service (CAS) number 34893-92-0, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This heterocyclic aromatic derivative features a benzene ring substituted with two chlorine atoms and an isocyanate functional group at the 5-position. Its unique structural properties make it a valuable intermediate in the synthesis of various high-value compounds, particularly in the development of agrochemicals, pharmaceuticals, and advanced materials.
The molecular structure of 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) consists of a benzene core with chloro substituents at the 1 and 3 positions, and an isocyanate group (-N=C=O) at the 5 position. This arrangement imparts distinct reactivity, making it a versatile building block for further functionalization. The presence of both electron-withdrawing chlorine atoms and a highly reactive isocyanate group enhances its utility in cross-coupling reactions, polymerization processes, and the synthesis of biologically active molecules.
In recent years, 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) has been extensively studied for its potential applications in medicinal chemistry. Researchers have leveraged its reactivity to develop novel heterocyclic scaffolds that exhibit promising pharmacological properties. For instance, derivatives of this compound have been investigated for their antimicrobial, anti-inflammatory, and anticancer activities. The isocyanate group serves as a key site for nucleophilic addition reactions, enabling the introduction of diverse functional moieties that can modulate biological activity.
One of the most compelling aspects of 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) is its role in polymer chemistry. The isocyanate functionality allows for the formation of polyurethane-like materials through reaction with polyols or other nucleophiles. These polymers exhibit exceptional thermal stability, mechanical strength, and chemical resistance, making them suitable for advanced applications in coatings, adhesives, and elastomers. Additionally, researchers have explored its use in the development of shape-memory polymers and self-healing materials, where dynamic covalent bonds play a crucial role.
The agrochemical industry has also benefited from the incorporation of 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) into novel pesticide formulations. Its structural motifs are often found in herbicides and insecticides due to their ability to interact selectively with biological targets. Recent studies have demonstrated that derivatives of this compound can disrupt metabolic pathways in pests while maintaining low toxicity to non-target organisms. This aligns with the growing demand for environmentally sustainable agricultural solutions.
From a synthetic chemistry perspective, 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) serves as a critical precursor in multi-step syntheses. Its reactivity allows for the construction of complex molecular architectures through sequential functionalization. For example, it can be converted into amides or ureas via hydrolysis or reaction with amines, which are then further modified to produce bioactive compounds. The chlorine substituents provide additional handles for cross-coupling reactions such as Suzuki-Miyaura or Buchwald-Hartwig couplings, enabling access to arylated derivatives with tailored properties.
The pharmaceutical industry has shown particular interest in 1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) due to its potential as a lead compound or intermediate in drug discovery programs. Researchers have utilized computational modeling and high-throughput screening to identify derivatives with enhanced binding affinity to therapeutic targets. Some studies suggest that modifications at the isocyanate or chlorine positions can significantly improve pharmacokinetic profiles, including solubility and metabolic stability.
In conclusion,1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) is a multifaceted compound with broad applications across multiple industries. Its unique structural features enable diverse chemical transformations that are valuable in pharmaceutical development, polymer science, and agrochemical innovation. As research continues to uncover new synthetic pathways and functional derivatives,1,3-dichloro-5-isocyanatobenzene (CAS No. 34893-92-0) will undoubtedly remain at the forefront of chemical innovation.
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