(3,5-dibromophenyl)methanol

• ChemBase ID: 295713
• Molecular Formular: C7H6Br2O
• Molecular Mass: 265.92994
• Monoisotopic Mass: 263.87853881
• SMILES: c1c(cc(cc1Br)Br)CO
• Canonical SMILES: OCc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H6Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• InChIKey: ZQNSHKZQTZSNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dibromophenyl)methanol
• IUPAC Traditional name: (3,5-dibromophenyl)methanol
• Synonyms: 3,5-Dibromobenzyl alcohol; 3,5-二溴苯甲醇

Database IDs

• CAS Number: 145691-59-4
• MDL Number: MFCD01632143
• PubChem SID: 180681244
• PubChem CID: 7009423

CALCULATED PROPERTIES

• Acid pKa: 14.834884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7434013
• LogD (pH = 7.4): 2.7434013
• Log P: 2.7434013
• Molar Refractivity: 48.1195 cm^3
• Polarizability: 18.680836 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%