3-(2-methylphenyl)but-2-enoic acid

• ChemBase ID: 275634
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C\C(=O)O)(/c1c(C)cccc1)\C
• Canonical SMILES: OC(=O)/C=C(/c1ccccc1C)\C
• InChI: InChI=1S/C11H12O2/c1-8-5-3-4-6-10(8)9(2)7-11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: UQMZDSZTHBWRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)but-2-enoic acid
• IUPAC Traditional name: 3-(2-methylphenyl)but-2-enoic acid
• Synonyms: 3-(2-methylphenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD00796470
• PubChem SID: 164331544
• PubChem CID: 6106909

CALCULATED PROPERTIES

• Acid pKa: 4.8918014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2455347
• LogD (pH = 7.4): 0.47885945
• Log P: 2.9489024
• Molar Refractivity: 52.3831 cm^3
• Polarizability: 19.797415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.137

Product Information

• Purity: 95%