3-(3,5-dimethylphenyl)prop-2-enoic acid

• ChemBase ID: 246779
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=O)(/C=C/c1cc(cc(c1)C)C)O
• Canonical SMILES: OC(=O)/C=C/c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H12O2/c1-8-5-9(2)7-10(6-8)3-4-11(12)13/h3-7H,1-2H3,(H,12,13)
• InChIKey: KNCJKIAOBVEDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)prop-2-enoic acid
• Synonyms: 3-(3,5-dimethylphenyl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD03002760
• PubChem SID: 164302689
• PubChem CID: 21190542

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.954548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5090902
• LogD (pH = 7.4): 0.75031483
• Log P: 3.162929
• Molar Refractivity: 53.1423 cm^3
• Polarizability: 19.720018 Å^3

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.237

Product Information

• Purity: 95%