2,3-diphenylprop-2-enoic acid

• ChemBase ID: 122918
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(=C\c1ccccc1)(\C(=O)O)/c1ccccc1
• Canonical SMILES: OC(=O)/C(=C\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11-
• InChIKey: BIDDLDNGQCUOJQ-KAMYIIQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylprop-2-enoic acid; (2Z)-2,3-diphenylprop-2-enoic acid
• IUPAC Traditional name: 2,3-diphenylprop-2-enoic acid; (2Z)-2,3-diphenylprop-2-enoic acid
• Synonyms: alpha-Phenylcinnamic acid; α-Phenylcinnamic acid; 2,3-diphenylprop-2-enoic acid; (Z)-2,3-diphenylacrylic acid; α-苯基肉桂酸

Database IDs

• CAS Number: 91-48-5
• EC Number: 202-069-4
• MDL Number: MFCD00004252
• PubChem SID: 162217271; 24898288
• PubChem CID: 700622

CALCULATED PROPERTIES

• Acid pKa: 3.7405453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.044541
• LogD (pH = 7.4): 0.5154929
• Log P: 3.804174
• Molar Refractivity: 67.512 cm^3
• Polarizability: 25.871016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C; 172-174 °C(lit.)
• Hydrophobicity(logP): 3.587

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CH=C(C6H5)CO2H

DETAILS

Sigma Aldrich - P22001

Packaging
25 g in poly bottle