1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 266852
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(CC1)(c1cc(c(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1C)C1(CC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-8-3-4-9(7-10(8)15-2)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: WHSRBWOFSUGSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08443417
• PubChem SID: 164322762
• PubChem CID: 16770133

CALCULATED PROPERTIES

• Acid pKa: 4.183538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2677416
• LogD (pH = 7.4): -0.44257075
• Log P: 2.6020188
• Molar Refractivity: 56.1433 cm^3
• Polarizability: 21.762878 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%