CAS 14543-45-4 4-Amino-3-mercaptobenzoic acid (HCID 598058)

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Basic information

CAS: 14543-45-4
Standard SMILES: Nc1ccc(C(=O)O)cc1S
InChIKey: MHIJDDIBBUUVMD-UHFFFAOYSA-N
Molecular formula: C7H7NO2S
Average molar mass: 169.2 g/mol
Monoisotopic mass: 169.01974964

Names & identifiers

Preferred name: 4-Amino-3-mercaptobenzoic acid
IUPAC: 4-amino-3-sulfanylbenzoic acid
English name: 4-Amino-3-mercaptobenzoic acid
Molecular formula: C7H7NO2S
Molecular weight: 169.2

Names & synonyms

4-Amino-3-mercaptobenzoic acid14543-45-4DTXSID20344579RefChem:97750DTXCID80295654MHIJDDIBBUUVMD-UHFFFAOYSA-N4-Amino-3-sulfanylbenzoic acidBenzoic acid, 4-amino-3-mercapto-MFCD077874333-Mercapto-4-aminobenzoic Acid4-amino-3-mercaptobenzoicacidSCHEMBL76426

Show more names

4-AMINO-3-MERCAPTOBENZOIC ACID 98+%4-AMINO-3-SULFANYLBENZENECARBOXYLIC ACID

3-mercapto-4-amino-benzoic acid4-amino-3-mercapto-benzoic acid4-amino-3-sulfanyl-benzoic acid4-Amino-3-sulfanylbenzoic acid #BBL030856STK802267AKOS006284942AC-22975

Database identifiers

CAS: 14543-45-4
PubChem CID: 598058
DTXSID: DTXSID20344579
EC Number: 978-590-2
Nikkaji: J1.407.661A

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 64.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 290 °C · 290 °C (decomp)
Boiling point: 383.3 · 383.3±32.0 °C(Predicted)
Density: 1.447 · 1.447±0.06 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
pka: 4.61 · 4.61±0.10(Predicted)
Appearance: white to gray solid
CAS DataBase Reference: 14543 · 14543-45-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405