2-(4-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 283869
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(C(C1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)C
• InChI: InChI=1S/C11H12O2/c1-7-2-4-8(5-3-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
• InChIKey: GAGYDDATWSBNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-methylphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD05861681
• PubChem SID: 180669400
• PubChem CID: 23423017

CALCULATED PROPERTIES

• Acid pKa: 4.657634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5908862
• LogD (pH = 7.4): -0.18677704
• Log P: 2.490695
• Molar Refractivity: 49.7277 cm^3
• Polarizability: 19.23637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%