3-[2-(benzoyloxy)phenyl]propanoic acid

• ChemBase ID: 295981
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: c1ccc(cc1)C(=O)Oc1ccccc1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C16H14O4/c17-15(18)11-10-12-6-4-5-9-14(12)20-16(19)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,17,18)
• InChIKey: WZLUNIRPOQOEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzoyloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(benzoyloxy)phenyl]propanoic acid
• Synonyms: 3-[2-(Benzoyloxy)phenyl]propionic acid; 3-[2-(苯甲酰氧)苯基]丙酸

Database IDs

• CAS Number: 59725-59-6
• MDL Number: MFCD00052018
• PubChem SID: 180681512
• PubChem CID: 2732579

CALCULATED PROPERTIES

• Acid pKa: 3.7392077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9560727
• LogD (pH = 7.4): 0.42774847
• Log P: 3.716998
• Molar Refractivity: 73.7695 cm^3
• Polarizability: 28.515038 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%