(3-bromo-4-fluorophenyl)methanol

• ChemBase ID: 99600
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: OCc1cc(c(cc1)F)Br
• Canonical SMILES: OCc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H6BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2
• InChIKey: HNVVROFWONXXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-fluorophenyl)methanol
• IUPAC Traditional name: (3-bromo-4-fluorophenyl)methanol
• Synonyms: (3-Bromo-4-fluorophenyl)methanol; 3-Bromo-4-fluorobenzyl alcohol 99%; 3-Bromo-4-fluorobenzyl alcohol; 3-Bromo-4-fluorobenzyl alcohol; 3-溴-4-氟苯甲醇

Database IDs

• CAS Number: 77771-03-0
• EC Number: 000-000-0
• MDL Number: MFCD00143093
• PubChem SID: 162085863
• PubChem CID: 2773351

CALCULATED PROPERTIES

• Acid pKa: 14.872899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1173506
• LogD (pH = 7.4): 2.1173506
• Log P: 2.1173506
• Molar Refractivity: 40.7131 cm^3
• Polarizability: 15.459649 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.5mm; 80°C/0.5mm

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%