Cas no 3125-78-8 (3-cyanophenyl isothiocyanate)
3-Cyanophenyl isothiocyanate is a versatile organic compound characterized by the presence of both a cyanide (–CN) and an isothiocyanate (–N=C=S) functional group attached to a phenyl ring. This structure imparts reactivity suitable for applications in organic synthesis, particularly in the formation of thiourea derivatives and heterocyclic compounds. The electron-withdrawing cyano group enhances the electrophilicity of the isothiocyanate moiety, facilitating nucleophilic addition reactions. Its stability under standard conditions and compatibility with a range of solvents make it a practical reagent for pharmaceutical and agrochemical research. The compound is typically handled with care due to its potential lachrymatory and irritant properties.
3-cyanophenyl isothiocyanate structure
Product Name:3-cyanophenyl isothiocyanate
CAS No:3125-78-8
MF:C8H4N2S
MW:160.195759773254
MDL:MFCD00041070
CID:84630
PubChem ID:24873073
Update Time:2025-05-27
3-cyanophenyl isothiocyanate Chemical and Physical Properties
Names and Identifiers
-
- 3-cyanophenyl isothiocyanate
- 3-Isothiocyanatobenzonitrile
- Benzonitrile,3-isothiocyanato
- m-Cyanophenyl isothiocyanate
- Benzonitrile, 3-isothiocyanato-
- AKOS000212350
- 3125-78-8
- SCHEMBL843325
- J-018303
- AS-75519
- F81514
- 3-Cyanophenyl isothiocyanate, 98%
- SY062176
- A820775
- UXCYPHCFQAFVFH-UHFFFAOYSA-N
- FT-0615934
- BP-11157
- 3-CYANOPHENylisoTHIOCYANATE
- DTXSID50185179
- MFCD00041070
-
- MDL： MFCD00041070
- Inchi： 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
- InChI Key： UXCYPHCFQAFVFH-UHFFFAOYSA-N
- SMILES： S=C=NC1C=CC=C(C#N)C=1
- BRN： 2803099
Computed Properties
- Exact Mass: 160.01000
- Monoisotopic Mass: 160.01
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 222
- 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: nothing
- Topological Polar Surface Area: 68.2A^2
Experimental Properties
- Color/Form: Not available
- Density: 1.2628 (rough estimate)
- Melting Point: 64-66?°C (lit.)
- Boiling Point: 303.1°Cat760mmHg
- Flash Point: 137.1°C
- Refractive Index: 1.6000 (estimate)
- PSA: 68.24000
- LogP: 2.29258
- Solubility: Not available
- Sensitiveness: Moisture Sensitive
3-cyanophenyl isothiocyanate Security Information
-
Symbol:
- Signal Word：Danger
- Hazard Statement： H302-H312-H314-H317-H332-H334
- Warning Statement： P261-P280-P305+P351+P338-P310
- Hazardous Material transportation number：UN 1759 8/PG 3
- WGK Germany：3
- Hazard Category Code： 20/21/22-34-42
- Safety Instruction： S22-S26-S36/37/39-S45
-
Hazardous Material Identification：
- Safety Term：8
- Packing Group：III
- Risk Phrases：R23/24/25; R36/37/38
- HazardClass：8
- PackingGroup：III
- Storage Condition：Keep cold.
3-cyanophenyl isothiocyanate Customs Data
- HS CODE：2930909090
- Customs Data：
China Customs Code:
2930909090Overview:
2930909090. Other organic sulfur compounds. 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:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
3-cyanophenyl isothiocyanate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | C564A-1g |
3-cyanophenyl isothiocyanate |
3125-78-8 | 97% | 1g |
395CNY | 2021-05-07 | |
| Fluorochem | 008780-1g |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 99% | 1g |
￡10.00 | 2022-03-01 | |
| Fluorochem | 008780-5g |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 99% | 5g |
￡24.00 | 2022-03-01 | |
| TRC | C998845-50mg |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 50mg |
$ 50.00 | 2022-06-06 | ||
| TRC | C998845-100mg |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 100mg |
$ 65.00 | 2022-06-06 | ||
| TRC | C998845-500mg |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 500mg |
$ 115.00 | 2022-06-06 | ||
| XI GE MA AO DE LI QI （ SHANG HAI ） MAO YI Co., Ltd. | 496642-1G |
3-cyanophenyl isothiocyanate |
3125-78-8 | 98% | 1G |
￥469.06 | 2022-02-24 | |
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | C859324-1g |
3-Cyanophenyl isothiocyanate |
3125-78-8 | 97% | 1g |
￥796.00 | 2022-09-29 | |
| abcr | AB179614-1 g |
3-Cyanophenyl isothiocyanate, 97%; . |
3125-78-8 | 97% | 1g |
€70.50 | 2023-06-23 | |
| abcr | AB179614-5 g |
3-Cyanophenyl isothiocyanate, 97%; . |
3125-78-8 | 97% | 5g |
€179.00 | 2023-06-23 |
3-cyanophenyl isothiocyanate Related Literature
-
Vinod Kumar,Hemlata Rana,M. P. Kaushik Analyst 2011 136 1873
-
Bernard Pirotte,Xavier Florence,Eric Goffin,Philippe Lebrun Med. Chem. Commun. 2019 10 431
3125-78-8 (3-cyanophenyl isothiocyanate) Related Products
- 622-59-3(4-Methylphenyl Isothiocyanate)
- 2719-32-6(p-Cyanophenyl Isothiocyanate)
- 185500-58-7(1,3-Benzenedicarbonitrile, 5-isothiocyanato-)
- 81431-98-3(2-Cyanophenyl isothiocyanate)
- 1382480-80-9(3-Fluoro-5-isothiocyanatobenzonitrile)
- 1250191-32-2(3-Isothiocyanato-4-methylbenzonitrile)
- 79121-27-0(N-Methylene-p-cyanoaniline)
- 40046-30-8(3,5-Dimethylphenyl isothiocyanate)
- 621-30-7(m-Tolyl isothiocyanate)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
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