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

• ChemBase ID: 90622
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: OC(=O)C1(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1C1(CC1)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-14-9-5-3-2-4-8(9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: CZPYUTXQDVNAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(1-Carboxycycloprop-1-yl)anisole; 1-Carboxy-1-(2-methoxyphenyl)cyclopropane; 1-(2-Methoxyphenyl)cyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 74205-24-6
• MDL Number: MFCD00297169
• PubChem SID: 162077411
• PubChem CID: 18400011

CALCULATED PROPERTIES

• Acid pKa: 4.044055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62136394
• LogD (pH = 7.4): -1.0446607
• Log P: 2.0885975
• Molar Refractivity: 51.1021 cm^3
• Polarizability: 20.001345 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%