1-(3-methoxyphenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 90627
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: OC(=O)C1(c2cccc(c2)OC)CCC1
• Canonical SMILES: COc1cccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-10-5-2-4-9(8-10)12(11(13)14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
• InChIKey: DKRPTRYWEUCDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 3-(1-Carboxycyclobut-1-yl)anisole; 1-Carboxy-1-(3-methoxyphenyl)cyclobutane; 1-(3-Methoxyphenyl)cyclobutane-1-carboxylic acid; 1-(3-METHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 74205-43-9
• PubChem SID: 162077416
• PubChem CID: 23295027

CALCULATED PROPERTIES

• Acid pKa: 4.1366415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1543444
• LogD (pH = 7.4): -0.54238296
• Log P: 2.5331662
• Molar Refractivity: 55.7031 cm^3
• Polarizability: 21.83765 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%