(4-bromo-3-fluorophenyl)methanol

• ChemBase ID: 179947
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: C(O)c1cc(c(cc1)Br)F
• Canonical SMILES: OCc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H6BrFO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: VQDUFYPJCUBGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-fluorophenyl)methanol
• IUPAC Traditional name: (4-bromo-3-fluorophenyl)methanol
• Synonyms: (4-Bromo-3-fluorophenyl)methanol; 4-Bromo-3-fluorobenzyl alcohol

Database IDs

• CAS Number: 222978-01-0
• MDL Number: MFCD08236860
• PubChem SID: 164235857
• PubChem CID: 20682297

CALCULATED PROPERTIES

• Acid pKa: 14.808824
• 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: 15.459607 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 96%; 98%