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

• ChemBase ID: 237568
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1c(Br)cccc1CCCCO
• Canonical SMILES: OCCCCc1cccc(c1)Br
• InChI: InChI=1S/C10H13BrO/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8,12H,1-2,4,7H2
• InChIKey: RUJHXULZDUAFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20340721
• PubChem SID: 164293478
• PubChem CID: 21895489

CALCULATED PROPERTIES

• Acid pKa: 15.974289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1524472
• LogD (pH = 7.4): 3.1524472
• Log P: 3.1524472
• Molar Refractivity: 54.4537 cm^3
• Polarizability: 20.97913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.104

Product Information

• Purity: 95%