2-Propionylbenzoic acid

HCID 75384

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Basic information

CAS: 2360-45-4
Standard SMILES: CCC(=O)c1ccccc1C(=O)O
InChIKey: JYBOOAWVGOYQFU-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Names & identifiers

Preferred name: 2-Propionylbenzoic acid
IUPAC: 2-propanoylbenzoic acid
English name: O-Propionylbenzoic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

2-Propionylbenzoic acid2360-45-42-(1-Oxopropyl)benzoic acidDTXSID00178253RefChem:1064580DTXCID30100744219-106-52-propanoylbenzoic acidBenzoic acid, 2-(1-oxopropyl)-MFCD00053311propiophenone-2-carboxylic acidBenzoic acid,2-(1-oxopropyl)-

Show more names

TIMTEC-BB SBB008184n-Butylphthalide-007Butyphthalide impurity7O-Propionylbenzoic acidButylphthalide Impurity 73-ETHYL-3-HYDROXYPHTHALIDE

2-(1-Oxopropyl)benzoic Acid; 2-(1-Oxopropyl)-1-benzoic Acid; 2-Propanoylbenzoic Acid; Propiophenone-2-carboxylic AcidEINECS 219-106-52-Propionylbenzoesaure2-Propionylbenzoicacido-propionyl-benzoic acid2-Propionylbenzoic acid #2-(1'-oxopropyl)benzoic acidSCHEMBL4249140

Database identifiers

CAS: 2360-45-4
PubChem CID: 75384
DTXSID: DTXSID00178253
EC Number: 219-106-5
Nikkaji: J213.215J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 93 °C · 93 °C
Boiling point: 329.7 · 329.7±25.0 °C(Predicted)
Density: 1.1402 g/cm3 · 1.1402 g/cm3(Temp: 99.1 °C)
storage temp.: 4 °C · 4°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.37 · 3.37±0.36(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501