(2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid

• ChemBase ID: 35443
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(/C=C/c1cc(c(cc1)C)C)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H12O2/c1-8-3-4-10(7-9(8)2)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-5+
• InChIKey: FUVFAUBWEXSLEY-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3,4-Dimethylphenyl)acrylic acid

Database IDs

• CAS Number: 60521-25-7
• MDL Number: MFCD00017541
• PubChem SID: 160998750
• PubChem CID: 13548376

CALCULATED PROPERTIES

• Acid pKa: 4.7481575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3410065
• LogD (pH = 7.4): 0.5641762
• Log P: 3.162929
• Molar Refractivity: 53.1423 cm^3
• Polarizability: 19.719614 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false