3-Acetamidobenzoic acid

HCID 48847CAS 587-48-4

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)Nc1cccc(C(=O)O)c1
InChIKey: RGDPZMQZWZMONQ-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 3-Acetamidobenzoic acid
IUPAC: 3-acetamidobenzoic acid
English name: 3-Acetamidobenzoic acid
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

3-Acetamidobenzoic acid587-48-4DTXSID2060418RefChem:927683-acetamidobenzoate sodium saltDTXCID4042460209-600-93-(Acetylamino)benzoic acid3-acetylaminobenzoic acidBenzoic acid, 3-(acetylamino)-m-Acetylaminobenzoic acidMFCD00013983

Show more names

AURORA 5362AKOS BBS-00003786RARECHEM AL BO 20553-carboxyacetanilideACETAMIDOBENZOICACID3-Acetamidobenzoicaci3'-AcetaMidobezoicacid3-AcetaimidobenzoicAcidM-ACETAMINOBENZOIC ACID

Benzoic acid, m-acetamido-N-acetyl-m-aminobenzoic acidNSC 40013-ACETAMIDOBENZOICACIDEINECS 209-600-9m-Acetamidobenzoic acidm-Acetylaminobenzoesaurem-Acetamino benzoic acid

Database identifiers

CAS: 587-48-4
PubChem CID: 48847
DTXSID: DTXSID2060418
ChEMBL: CHEMBL116095
EC Number: 209-600-9
Nikkaji: J95.025D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 215

Experimental & physicochemical properties

LogP1.32

Physicochemical properties

Melting point: 247 · 247-252 °C
Boiling point: 311.69 °C · 311.69°C (rough estimate)
Density: 1.2822 · 1.2822 (rough estimate)
refractive index: 1.56 · 1.5600 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1: 4.07 (25°C)
form: Powder
color: Beige
BRN: 2210867 · 2210867
CAS DataBase Reference: 587 · 587-48-4(CAS DataBase Reference)
EPA Substance Registry System: 3 · 3-Acetamidobenzoic acid (587-48-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 1 · 1
TSCA: TSCA listed
HS Code: 29242998 · 29242998

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 1
tsca: TSCA listed
hs_code: 29242998
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a