2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid

HCID 104335

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Basic information

CAS: 52830-65-6
Standard SMILES: CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(C)c1
InChIKey: IZHHSJHVOYVIRH-UHFFFAOYSA-N
Molecular formula: C19H21NO3
Average molar mass: 311.4 g/mol
Monoisotopic mass: 311.15214353

Names & identifiers

Preferred name: 2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid
IUPAC: 2-[4-(diethylamino)-2-methylbenzoyl]benzoic acid
English name: 2-[4-(diethylamino)-2-methylbenzoyl]benzoic acid
Molecular formula: C19H21NO3
Molecular weight: 311.37

Names & synonyms

2-(4-(Diethylamino)-2-methylbenzoyl)benzoic acid2-[4-(diethylamino)-2-methylbenzoyl]benzoic acidBenzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]-EINECS 258-210-5Benzoic acd, 2-(4-(diethylamino)-2-methylbenzoyl)-DTXSID5068811Benzoic acid, 2-(4-(diethylamino)-2-methylbenzoyl)-RefChem:251857DTXCID0041307258-210-552830-65-6MFCD18970336

Show more names

2-(4-Diethylamino-2-Methyl-Phenyl)Carbonylbenzoic Acid2-[(4-Diethylamino-2-Methylphenyl)-Oxomethyl]Benzoic Acid2-(4-(diethylamino)-2-methylbenzeneformyl)benzenemacetic acid2-[4-(Diethylamino)-2-Methylbenzoyl]Benzoic Acid 2-(4-Diethylamino-2-Methyl-Benzoyl)Benzoic Acid

WLZ5HRB8R32-(2-methyl-4-diethylaminophenyl)carbonylbenzoic acidSCHEMBL7482214AKOS024462475AS-67647DB-323649NS00032592F13349

Database identifiers

CAS: 52830-65-6
PubChem CID: 104335
DTXSID: DTXSID5068811
UNII: WLZ5HRB8R3
EC Number: 258-210-5
Nikkaji: J295.812K

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 419

Physicochemical properties

Boiling point: 505.6 · 505.6±45.0 °C(Predicted)
Density: 1.164 · 1.164±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 3.67 · 3.67±0.42(Predicted)
EPA Substance Registry System: 2 · Benzoic acid, 2-[4-(diethylamino)-2-methylbenzoyl]- (52830-65-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed