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

• ChemBase ID: 90659
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: OC(=O)C1(c2cccc(c2)Br)CCC1
• Canonical SMILES: Brc1cccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H11BrO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
• InChIKey: VCJRGYDROYTPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-bromophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3-Bromophenyl)-1-carboxycyclobutane; 1-(1-Carboxycyclobut-1-yl)-3-bromobenzene; 1-(3-Bromophenyl)cyclobutane-1-carboxylic acid; 1-(3-BROMOPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 926261-31-6
• MDL Number: MFCD08443228
• PubChem SID: 162077435
• PubChem CID: 16769973

CALCULATED PROPERTIES

• Acid pKa: 3.3250997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3005803
• LogD (pH = 7.4): 0.038927495
• Log P: 3.45959
• Molar Refractivity: 56.8627 cm^3
• Polarizability: 22.147684 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95%; 98%