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

• ChemBase ID: 90624
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: OC(=O)C1(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: WCPFQQHADRJANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 4-(1-Carboxycycloprop-1-yl)anisole; 1-Carboxy-1-(4-methoxyphenyl)cyclopropane; 1-(4-Methoxyphenyl)cyclopropane-1-carboxylic acid; 1-(4-METHOXYPHENYL)-1-CYCLOPROPANECARBOXYLIC ACID

Database IDs

• CAS Number: 16728-01-1
• PubChem SID: 162077413
• PubChem CID: 85575

CALCULATED PROPERTIES

• Acid pKa: 4.0420675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61946
• LogD (pH = 7.4): -1.0458485
• Log P: 2.0885975
• Molar Refractivity: 51.1021 cm^3
• Polarizability: 20.00111 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%