2-(4-methoxyphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 267930
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(C(C1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1CC1C(=O)O
• InChI: InChI=1S/C11H12O3/c1-14-8-4-2-7(3-5-8)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
• InChIKey: CCTYOCDEILYYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09834141
• PubChem SID: 164323840
• PubChem CID: 12461954

CALCULATED PROPERTIES

• Acid pKa: 4.173655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47595274
• LogD (pH = 7.4): -1.2316056
• Log P: 1.8196024
• Molar Refractivity: 51.1497 cm^3
• Polarizability: 20.002851 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%