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

• ChemBase ID: 815842
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12O2/c1-8-2-4-9(5-3-8)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: AYUGAOYMYXSOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-METHYLPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID

Database IDs

• CAS Number: 83846-66-6

CALCULATED PROPERTIES

• Acid pKa: 4.5224347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7398611
• LogD (pH = 7.4): -0.031061754
• Log P: 2.7596903
• Molar Refractivity: 49.6801 cm^3
• Polarizability: 19.23459 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%