3-(4-bromophenyl)cyclobutan-1-ol

• ChemBase ID: 270480
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: C1(c2ccc(cc2)Br)CC(C1)O
• Canonical SMILES: OC1CC(C1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO/c11-9-3-1-7(2-4-9)8-5-10(12)6-8/h1-4,8,10,12H,5-6H2
• InChIKey: DUZJORQWSPNAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)cyclobutan-1-ol
• IUPAC Traditional name: 3-(4-bromophenyl)cyclobutan-1-ol
• Synonyms: 3-(4-bromophenyl)cyclobutan-1-ol

Database IDs

• MDL Number: MFCD12152571
• PubChem SID: 164326390
• PubChem CID: 50990647

CALCULATED PROPERTIES

• Acid pKa: 15.500827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.581132
• LogD (pH = 7.4): 2.581132
• Log P: 2.581132
• Molar Refractivity: 52.3399 cm^3
• Polarizability: 20.27267 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%