Basic information
- CAS
636-04-4- Standard SMILES
S=C(Nc1ccccc1)c1ccccc1- InChIKey
BOQKCADLPNLYCZ-UHFFFAOYSA-N- Molecular formula
- C13H11NS
- Average molar mass
- 213.3 g/mol
- Monoisotopic mass
- 213.06122053
Names & identifiers
- Preferred name
- Thiobenzanilide
- IUPAC
- N-phenylbenzenecarbothioamide
- English name
- N-Phenyl-thiobenzamide
- Molecular formula
- C13H11NS
- Molecular weight
- 213.3
Names & synonyms
ThiobenzanilideN-PhenylbenzenecarbothioamideBenzenecarbothioamide, N-phenyl-NSC 2580EINECS 211-248-6DTXSID3060908BOQKCADLPNLYCZ-UHFFFAOYSA-RefChem:189420DTXCID1044013211-248-6BOQKCADLPNLYCZ-UHFFFAOYSA-NInChI=1/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
Show more names
thiobenzanilinethio-benzanilidN-Phenylthiobenzamide>N-Phenylbenzimidothioic acidn-phenyl-benzenecarbothioamid
N-Phenylthiobenzamide636-04-4N-PhenylbenzothioamideN-Phenyl-thiobenzamideUSAF EK-2010BENZANILIDE, THIO-MFCD00022147NSC-2580
Database identifiers
- CAS
636-04-4- PubChem CID
- 668263
- DTXSID
DTXSID3060908- UNII
- CXK26PT7RH
- EC Number
- 211-248-6
- Nikkaji
- J6.911F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP3.03
Physicochemical properties
- Melting point
- 102 °C · 102°C
- Boiling point
- 330.3 · 330.3±25.0 °C(Predicted)
- Density
- 1.1168 · 1.1168 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 10.59 · 10.59±0.70(Predicted)
- color
- Light orange to Yellow to Green
- InChIKey
- BOQKCADLPNLYCZ-UHFFFAOYSA-N
- EPA Substance Registry System
- Benzenecarbothioamide, N-phenyl- (636-04-4)
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- CV8925000
- hs_code
- 29309090
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H302-H400-H372
- Precautionary statements
- P260-P264-P273-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenecarbothioamide, N-phenyl-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers41 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海泰坦科技股份有限公司
Related reactions
3 records
Compound notes
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