2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 271206
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(C(C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1CC1C(=O)O
• InChI: InChI=1S/C11H12O3/c1-14-8-4-2-3-7(5-8)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
• InChIKey: SEQTZPLHSZFWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11895896
• PubChem SID: 164327116
• PubChem CID: 13972233

CALCULATED PROPERTIES

• Acid pKa: 4.173988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47626844
• LogD (pH = 7.4): -1.2313836
• Log P: 1.8196024
• Molar Refractivity: 51.1497 cm^3
• Polarizability: 20.002874 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%