2-(2-phenylethyl)benzoic acid

• ChemBase ID: 122126
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C(=O)(c1c(CCc2ccccc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: IOHPVZBSOKLVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)benzoic acid
• IUPAC Traditional name: 2-(2-phenylethyl)benzoic acid
• Synonyms: 2-phenethylbenzoic acid; 2-Phenethylbenzoic acid; 2-Bibenzylcarboxylic acid; 2-苯乙基苯甲酸; 2-联苯甲羧酸

Database IDs

• CAS Number: 4890-85-1
• EC Number: 225-511-8
• MDL Number: MFCD00002485
• PubChem SID: 162216479
• PubChem CID: 78603

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.9052248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5665317
• LogD (pH = 7.4): 0.95630735
• Log P: 4.1671915
• Molar Refractivity: 67.6524 cm^3
• Polarizability: 25.782534 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)
• Boiling Point: 259 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH2C6H4CO2H