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

• ChemBase ID: 90626
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: OC(=O)C1(c2ccccc2OC)CCC1
• Canonical SMILES: COc1ccccc1C1(CCC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-10-6-3-2-5-9(10)12(11(13)14)7-4-8-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
• InChIKey: FANXELKZLGBJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74205-38-2
• MDL Number: MFCD09864776
• PubChem SID: 162077415
• PubChem CID: 21901955

CALCULATED PROPERTIES

• Acid pKa: 4.1380353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1556709
• LogD (pH = 7.4): -0.5414792
• Log P: 2.5331662
• Molar Refractivity: 55.7031 cm^3
• Polarizability: 21.837854 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.236

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%