1-(3-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 262856
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC1)(C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C11H12O2/c1-8-3-2-4-9(7-8)11(5-6-11)10(12)13/h2-4,7H,5-6H2,1H3,(H,12,13)
• InChIKey: RUVWKLPXGCGYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-methylphenyl)cyclopropane-1-carboxylic acid; 1-m-tolylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 886366-16-1
• MDL Number: MFCD07374445
• PubChem SID: 164318766
• PubChem CID: 16769577

CALCULATED PROPERTIES

• Acid pKa: 4.5229926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7403644
• LogD (pH = 7.4): -0.030606102
• Log P: 2.7596903
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 19.234627 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%; 98%