1-benzylcyclobutane-1-carboxylic acid

• ChemBase ID: 237581
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)Cc1ccccc1
• InChI: InChI=1S/C12H14O2/c13-11(14)12(7-4-8-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: HMKZTNDNIPVLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-benzylcyclobutane-1-carboxylic acid
• Synonyms: 1-benzylcyclobutane-1-carboxylic acid; 1-Benzylcyclobutanecarboxylic acid

Database IDs

• CAS Number: 114672-02-5
• MDL Number: MFCD11848869
• PubChem SID: 164293491
• PubChem CID: 15670518

CALCULATED PROPERTIES

• Acid pKa: 4.6469746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2262855
• LogD (pH = 7.4): 0.4488056
• Log P: 3.135406
• Molar Refractivity: 53.8409 cm^3
• Polarizability: 21.155523 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%; 95+%