2-benzylprop-2-enoic acid

• ChemBase ID: 78298
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C(C(=C)Cc1ccccc1)O
• Canonical SMILES: C=C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)
• InChIKey: RYNDYESLUKWOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylprop-2-enoic acid
• IUPAC Traditional name: 2-benzylprop-2-enoic acid
• Synonyms: 2-Methylene-3-phenylpropanoic Acid; NSC 192640; α-Benzylacrylic Acid; α-Methylenebenzenepropanoic Acid; α-Methylenehydrocinnamic Acid; 2-Benzylprop-2-enoic acid; 2-Benzylacrylic acid

Database IDs

• CAS Number: 5669-19-2
• MDL Number: MFCD00854174
• PubChem SID: 162043071
• PubChem CID: 303571

CALCULATED PROPERTIES

• Acid pKa: 4.8009067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7292577
• LogD (pH = 7.4): -0.0451106
• Log P: 2.5068705
• Molar Refractivity: 46.3445 cm^3
• Polarizability: 17.959387 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 70°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%