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

• ChemBase ID: 90628
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: OC(=O)C1(c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-10-5-3-9(4-6-10)12(11(13)14)7-2-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: FKPWMQWXYOZELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 4-(1-Carboxycyclobut-1-yl)anisole; 1-Carboxy-1-(4-methoxyphenyl)cyclobutane; 1-(4-Methoxyphenyl)cyclobutane-1-carboxylic acid; 1-(4-METHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 50921-37-4
• MDL Number: MFCD08443197
• PubChem SID: 162077417
• PubChem CID: 16769946

CALCULATED PROPERTIES

• Acid pKa: 4.13626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1539817
• LogD (pH = 7.4): -0.5426299
• Log P: 2.5331662
• Molar Refractivity: 55.7031 cm^3
• Polarizability: 21.83762 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.236

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%