2-(4-bromophenyl)-1-cyclopropylethan-1-ol

• ChemBase ID: 273012
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: C1(CC1)C(Cc1ccc(Br)cc1)O
• Canonical SMILES: OC(C1CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO/c12-10-5-1-8(2-6-10)7-11(13)9-3-4-9/h1-2,5-6,9,11,13H,3-4,7H2
• InChIKey: RTNMPZADQXXCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1-cyclopropylethan-1-ol
• IUPAC Traditional name: 2-(4-bromophenyl)-1-cyclopropylethanol
• Synonyms: 2-(4-bromophenyl)-1-cyclopropylethan-1-ol

Database IDs

• MDL Number: MFCD12153717
• PubChem SID: 164328922
• PubChem CID: 53534842

CALCULATED PROPERTIES

• Acid pKa: 14.8347435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1036541
• LogD (pH = 7.4): 3.1036541
• Log P: 3.1036541
• Molar Refractivity: 56.8639 cm^3
• Polarizability: 22.093475 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%