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

• ChemBase ID: 253962
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(=O)O)(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C12H14O2/c1-9-4-2-5-10(8-9)12(11(13)14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
• InChIKey: SSPYKVRECSNVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methylphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3-methylphenyl)cyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD08444977
• PubChem SID: 164309872
• PubChem CID: 16228405

CALCULATED PROPERTIES

• Acid pKa: 4.589857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2447834
• LogD (pH = 7.4): 0.46929827
• Log P: 3.204259
• Molar Refractivity: 54.2811 cm^3
• Polarizability: 21.075829 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%