1-(2-bromophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802701
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1(CCC1)(C(=O)O)c1c(cccc1)Br
• Canonical SMILES: OC(=O)C1(CCC1)c1ccccc1Br
• InChI: InChI=1S/C11H11BrO2/c12-9-5-2-1-4-8(9)11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: YQKIWDAWRORBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-bromophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2-BROMOPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 151157-44-7

CALCULATED PROPERTIES

• Acid pKa: 3.2902522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2674884
• LogD (pH = 7.4): 0.031442963
• Log P: 3.45959
• Molar Refractivity: 56.8627 cm^3
• Polarizability: 22.148445 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%