2-[4-(Dimethylamino)benzoyl]benzoic acid

HCID 88937CAS 21528-31-4

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Basic information

Standard SMILES: CN(C)c1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: KAWOFQZCZFQCSH-UHFFFAOYSA-N
Molecular formula: C16H15NO3
Average molar mass: 269.29 g/mol
Monoisotopic mass: 269.10519334

Names & identifiers

Preferred name: 2-[4-(Dimethylamino)benzoyl]benzoic acid
IUPAC: 2-[4-(dimethylamino)benzoyl]benzoic acid
English name: 2-[4-(dimethylamino)benzoyl]benzoic acid
Molecular formula: C16H15NO3
Molecular weight: 269.3

Names & synonyms

2-[4-(dimethylamino)benzoyl]benzoic acidBenzoic acid, 2-[4-(dimethylamino)benzoyl]-2-(4-(Dimethylamino)benzoyl)benzoic acidDTXSID4066709EINECS 244-423-0Benzoic acid, 2-(4-(dimethylamino)benzoyl)-RefChem:251862DTXCID8036495244-423-021528-31-4Oprea1_510484SCHEMBL701316

Show more names

4-DimethylaminobenzoylbenzoesaureAKOS024350480NS00026894ST509748262-(4-dimethylaminophenyl)carbonylbenzoic acid2-{[4-(dimethylamino)phenyl]carbonyl}benzoic acidAH-034/32859048

Database identifiers

CAS: 21528-31-4
PubChem CID: 88937
DTXSID: DTXSID4066709
EC Number: 244-423-0
Nikkaji: J39.699K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 359

Physicochemical properties

Melting point: 208 · 208-209 °C(Solv: ethyl acetate (141-78-6))
Boiling point: 487.5 · 487.5±30.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
pka: 3.4 · 3.40±0.36(Predicted)
EPA Substance Registry System: 2 · Benzoic acid, 2-[4-(dimethylamino)benzoyl]- (21528-31-4)
TSCA: TSCA listed