4-Chloro-2-acetamidobenzoic acid

HCID 239963

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Basic information

CAS: 5900-56-1
Standard SMILES: CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: SONOHJNKSOBNKY-UHFFFAOYSA-N
Molecular formula: C9H8ClNO3
Average molar mass: 213.62 g/mol
Monoisotopic mass: 213.0192708

Names & identifiers

Preferred name: 4-Chloro-2-acetamidobenzoic acid
IUPAC: 2-acetamido-4-chlorobenzoic acid
English name: 2-(ACETYLAMINO)-4-CHLOROBENZOIC ACID
Molecular formula: C9H8ClNO3
Molecular weight: 213.62

Names & synonyms

4-chloro-2-acetamidobenzoic acidRefChem:521009983-410-02-acetamido-4-chlorobenzoic acid5900-56-12-(acetylamino)-4-chlorobenzoic acidMFCD026778632-acetamido-4-chloro-benzoic acidKUC105931NKSC-09-1952-Acetamido-4-chlorobenzoicacidNSC45787

Show more names

2-ACETAMINO-4-CHLOROBENZOIC ACIDBenzoic acid, 2-(acetylamino)-4-chloro-

Maybridge1_000389Oprea1_740025cid_239963SCHEMBL6750019CHEMBL1713789SCHEMBL31102464BDBM62017HMS542J15

Database identifiers

CAS: 5900-56-1
PubChem CID: 239963
DTXSID: DTXSID10286439
ChEMBL: CHEMBL1713789
EC Number: 983-410-0
Nikkaji: J1.272.974J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 202 °C · 202 °C
Boiling point: 440.4 · 440.4±35.0 °C(Predicted)
Density: 1.453 · 1.453±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.26 · 3.26±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

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, 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: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501