2-(Dimethylamino)benzoic acid

HCID 69118

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Basic information

CAS: 610-16-2
Standard SMILES: CN(C)c1ccccc1C(=O)O
InChIKey: DVVXXHVHGGWWPE-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 2-(Dimethylamino)benzoic acid
IUPAC: 2-(dimethylamino)benzoic acid
English name: 2-Dimethylaminobenzoic acid
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

2-(Dimethylamino)benzoic acid610-16-2N,N-Dimethylanthranilic acidBenzoic acid, 2-(dimethylamino)-Anthranilic acid, N,N-dimethyl-GOK1CXE62K2-(N,N-Dimethylamino)benzoic acido-DIMETHYLAMINOBENZOIC ACIDEINECS 210-209-0NSC 45790NSC-45790AI3-05925

Show more names

RARECHEM AL BO 21042-(dimethylamino)benzoateN-DIMETHYLANTHRANILIC ACID2-(dimethylamino)-benzoicaci2-Dimethylaminobenzoic acid ,98%

DTXSID4060577RefChem:460796DTXCID8042923Anthranilic acid, N,N-dimethyl-(8CI)210-209-02-Dimethylaminobenzoic acidMFCD00016496UNII-GOK1CXE62K

Database identifiers

CAS: 610-16-2
PubChem CID: 69118
DTXSID: DTXSID4060577
ChEMBL: CHEMBL3098155
UNII: GOK1CXE62K
EC Number: 210-209-0
Nikkaji: J135.647J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 71 · 71-72°C
Boiling point: 293.03 °C · 293.03°C (rough estimate)
Density: 1.1603 · 1.1603 (rough estimate)
refractive index: 1.562 · 1.5620 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 1.4 · 1.40±0.10(Predicted)
color: White to Orange to Green
Water Solubility: Insoluble in water.
BRN: 2089466 · 2089466
InChI: InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey: DVVXXHVHGGWWPE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1N(C)C
CAS DataBase Reference: 610 · 610-16-2(CAS DataBase Reference)
FDA UNII: 1 CXE62K · GOK1CXE62K
EPA Substance Registry System: 2 · Benzoic acid, 2-(dimethylamino)- (610-16-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36/37
TSCA: TSCA listed
HS Code: 2922390090 · 2922390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

tsca: TSCA listed
hs_code: 2922390090
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313