Basic information
- CAS
354531-38-7- Standard SMILES
Nc1ccc(CC(=O)S)cc1- InChIKey
PMLCLUSHCIUJMP-UHFFFAOYSA-N- Molecular formula
- C8H9NOS
- Average molar mass
- 167.23 g/mol
- Monoisotopic mass
- 167.04048508
Names & identifiers
- Preferred name
- (4-aminophenyl)ethanethioic O-acid
- IUPAC
- 2-(4-aminophenyl)ethanethioic S-acid
- English name
- Benzeneethanethioic acid, 4-amino-
- Molecular formula
- C8H9NOS
- Molecular weight
- 167.23
Names & synonyms
(4-aminophenyl)ethanethioic O-acid2-(4-aminophenyl)ethanethioic S-acid354531-38-72-(4-aminophenyl)ethanethioic O-acid4-aminophenylthioacetic acidOprea1_350510SCHEMBL8752709SCHEMBL8752711PMLCLUSHCIUJMP-UHFFFAOYSA-NBBL002831MFCD01824225STK378391
Show more names
Benzeneethanethioic acid, 4-amino-
AKOS005448483VS-01239ST50449691
Database identifiers
- CAS
354531-38-7- PubChem CID
- 3736610
- EC Number
- 163-805-7
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 336.9 · 336.9±25.0 °C(Predicted)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- pka
- 3.52 · 3.52±0.10(Predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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