Basic information
- CAS
197236-53-6- Standard SMILES
NC(=O)CSc1ccccc1C(=O)O- InChIKey
CTLJJQVIQIPRFS-UHFFFAOYSA-N- Molecular formula
- C9H9NO3S
- Average molar mass
- 211.24 g/mol
- Monoisotopic mass
- 211.03031432
Names & identifiers
- Preferred name
- 2-[(2-Amino-2-oxoethyl)thio]benzoic acid
- IUPAC
- 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid
- English name
- 2-[(2-AMINO-2-OXOETHYL)THIO]BENZOIC ACID
- Molecular formula
- C9H9NO3S
- Molecular weight
- 211.24
Names & synonyms
2-[(2-amino-2-oxoethyl)thio]benzoic acid197236-53-62-[(carbamoylmethyl)sulfanyl]benzoic acid2-(2-amino-2-oxoethyl)sulfanylbenzoic acid2-((2-amino-2-oxoethyl)thio)benzoic acidAI-204/05459031SCHEMBL7823640MFCD00031447AKOS0002644522-((2-amino-2-oxoethyl)thio)benzoicacidSY152739CS-0235018
Show more names
Benzoic acid, 2-[(2-amino-2-oxoethyl)thio]-
2-(2-amino-2-oxo-ethyl)sulfanylbenzoic acidEN300-151802-[(2-amino-2-oxoethyl)sulfanyl]benzoic acidG33953F652977Z55950608
Database identifiers
- CAS
197236-53-6- PubChem CID
- 900960
- EC Number
- 129-794-8
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 446.9 · 446.9±30.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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