(4-bromo-2-fluorophenyl)methanol

• ChemBase ID: 99601
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: OCc1c(cc(cc1)Br)F
• Canonical SMILES: OCc1ccc(cc1F)Br
• InChI: InChI=1S/C7H6BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
• InChIKey: BWBJZMQPVBWEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)methanol
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)methanol
• Synonyms: 4-Bromo-2-fluorobenzyl alcohol; (4-Bromo-2-fluorophenyl)methanol; 4-Bromo-2-fluorobenzyl alcohol; 4-溴-2-氟苄醇

Database IDs

• CAS Number: 64051-79-2; 188582-62-9
• EC Number: 000-000-0
• MDL Number: MFCD00143265
• Beilstein Number: 7757667
• PubChem SID: 162085864
• PubChem CID: 2734027

CALCULATED PROPERTIES

• Acid pKa: 14.500466
• 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: 15.453141 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35 °C; 30-35°C; 31-33°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrFO

DETAILS

Sigma Aldrich - 714615

Packaging
5 g in glass bottle