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

• ChemBase ID: 266395
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC1)(c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)c1ccccc1C
• InChI: InChI=1S/C11H12O2/c1-8-4-2-3-5-9(8)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: MNCZBOKUHKAUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-methylphenyl)cyclopropane-1-carboxylic acid; 1-o-tolylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 886366-10-5
• MDL Number: MFCD07374437
• PubChem SID: 164322305
• PubChem CID: 28588175

CALCULATED PROPERTIES

• Acid pKa: 4.5264554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7434858
• LogD (pH = 7.4): -0.027776575
• Log P: 2.7596903
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 19.234854 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.207

Product Information

• Purity: 95%; 98%