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

• ChemBase ID: 52898
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1c(ccc(c1)CCCO)Br
• Canonical SMILES: OCCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
• InChIKey: WODKXGCVVOOEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25574-11-2
• MDL Number: MFCD09028724
• PubChem SID: 162057661
• PubChem CID: 10560614

CALCULATED PROPERTIES

• Molar Refractivity: 49.8527 cm^3
• Polarizability: 19.15806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.963386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7078786
• LogD (pH = 7.4): 2.7078786
• Log P: 2.7078786

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%