[3-(bromomethyl)phenyl]methanol

• ChemBase ID: 70970
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: C(c1cc(ccc1)CBr)O
• Canonical SMILES: OCc1cccc(c1)CBr
• InChI: InChI=1S/C8H9BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,5-6H2
• InChIKey: JQZKOBFRLUVZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)phenyl]methanol
• IUPAC Traditional name: [3-(bromomethyl)phenyl]methanol
• Synonyms: 3-Bromomethylbenzyl alcohol; 3-(Bromomethyl)benzyl alcohol

Database IDs

• CAS Number: 82072-22-8
• MDL Number: MFCD08234488
• PubChem SID: 162036678
• PubChem CID: 19032333

CALCULATED PROPERTIES

• Acid pKa: 14.992261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9786334
• LogD (pH = 7.4): 1.9786334
• Log P: 1.9786334
• Molar Refractivity: 45.7243 cm^3
• Polarizability: 17.314608 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%