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

• ChemBase ID: 253763
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1(C(=O)O)(c2ccc(cc2)Br)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
• InChIKey: CZCIJQWZBHQMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(4-bromophenyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 151157-49-2
• MDL Number: MFCD08443165
• PubChem SID: 164309673
• PubChem CID: 16769919

CALCULATED PROPERTIES

• Acid pKa: 3.3489475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3232819
• LogD (pH = 7.4): 0.04432612
• Log P: 3.45959
• Molar Refractivity: 56.8627 cm^3
• Polarizability: 22.14766 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%; 98%