Cas no 397845-03-3 (4-bromo-2-methylbenzene-1-carbothioamide)
4-Bromo-2-methylbenzene-1-carbothioamide is a brominated aromatic compound featuring a carbothioamide functional group. This derivative is of interest in synthetic organic chemistry due to its utility as a versatile intermediate in the preparation of heterocyclic compounds, pharmaceuticals, and agrochemicals. The presence of both bromine and methyl substituents enhances its reactivity in cross-coupling reactions, while the carbothioamide group offers potential for further functionalization. Its well-defined structure and stability make it suitable for research applications in medicinal chemistry and material science. The compound is typically handled under controlled conditions due to its sensitivity to moisture and light.
397845-03-3 structure
Product Name:4-bromo-2-methylbenzene-1-carbothioamide
CAS No:397845-03-3
MF:C8H8BrNS
MW:230.124819755554
CID:299829
PubChem ID:45040716
Update Time:2025-06-09
4-bromo-2-methylbenzene-1-carbothioamide Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioamide,4-bromo-2-methyl-
- 4-Bromo-2-methylthiobenzamide
- 4-bromo-2-methylbenzenecarbothioamide
- 2-Methyl-4-bromothiobenzamide
- 4-bromo-2-methylbenzothioamide
- Benzenecarbothioamide,4-bromo-2-methyl
- 4-bromo-2-methylbenzene-1-carbothioamide
- KANLQQZRNHDXHE-UHFFFAOYSA-N
- AKOS015835513
- 397845-03-3
- XQA84503
- 4-Bromo-2-methylthiobenzamide, 96%
- CS-0280522
- EN300-1599594
- 4-bromo-2-methyl-thiobenzamide
- SCHEMBL3251690
- MFCD09025669
- DTXSID50662233
- DB-262953
-
- MDL： MFCD09025669
- Inchi： 1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
- InChI Key： KANLQQZRNHDXHE-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C(N)=S)=C(C)C=1
Computed Properties
- Exact Mass: 228.95600
- Monoisotopic Mass: 228.95608g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 160
- 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: 2
- XLogP3: 2.5
- Topological Polar Surface Area: 58.1?2
Experimental Properties
- Density: 1.5±0.1 g/cm3
- Melting Point: 88-92?°C
- Boiling Point: 313.6±52.0 °C at 760 mmHg
- Flash Point: 143.5±30.7 °C
- PSA: 58.11000
- LogP: 3.09200
- Vapor Pressure: 0.0±0.7 mmHg at 25°C
4-bromo-2-methylbenzene-1-carbothioamide Security Information
-
Symbol:
- Signal Word：Danger
- Hazard Statement： H301-H319
- Warning Statement： P301+P310-P305+P351+P338
- Hazardous Material transportation number：UN 2811 6.1/PG 3
- WGK Germany：3
- Hazard Category Code： 22
- Safety Instruction： H303+H313+H333
-
Hazardous Material Identification：
- HazardClass：6.1
- Risk Phrases：R22
- Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
4-bromo-2-methylbenzene-1-carbothioamide 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%
4-bromo-2-methylbenzene-1-carbothioamide 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. | 684740-1G |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 96% | 1G |
￥474.32 | 2022-02-24 | |
| Enamine | EN300-1599594-50mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 50mg |
$468.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-100mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 100mg |
$490.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-250mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 250mg |
$513.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-500mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 500mg |
$535.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-1000mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 1000mg |
$557.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-2500mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 2500mg |
$1089.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-5000mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 5000mg |
$1614.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-10000mg |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 10000mg |
$2393.0 | 2023-09-23 | ||
| Enamine | EN300-1599594-0.05g |
4-bromo-2-methylbenzene-1-carbothioamide |
397845-03-3 | 0.05g |
$395.0 | 2023-06-04 |
4-bromo-2-methylbenzene-1-carbothioamide Related Literature
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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