(2-fluorophenyl)methanol

• ChemBase ID: 7981
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1ccc(c(c1)CO)F
• Canonical SMILES: OCc1ccccc1F
• InChI: InChI=1S/C7H7FO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: QEHXDOJPVIHUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 2-fluoro-
• Synonyms: o-Fluorobenzyl alcohol; 2-Fluorobenzyl alcohol; (2-fluorophenyl)methanol; (2-Fluorophenyl)methanol; 2-Fluorobenzyl alcohol 97%; 2-Fluorobenzyl alcohol; 2-氟苄醇

Database IDs

• CAS Number: 446-51-5
• EC Number: 207-170-7
• MDL Number: MFCD00004601
• Beilstein Number: 2079486
• PubChem SID: 24849987; 160971288
• PubChem CID: 67969

CALCULATED PROPERTIES

• Acid pKa: 14.548608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.348598
• LogD (pH = 7.4): 1.348598
• Log P: 1.348598
• Molar Refractivity: 33.0903 cm^3
• Polarizability: 12.456529 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200°C; 201°C; 97-101°C/21mm
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.173; 1.173 g/mL at 25 °C(lit.); 1.175
• Refractive Index: 1.514; 1.5140; n20/D 1.514(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4CH2OH

DETAILS

Sigma Aldrich - 162515

Packaging
25 g in glass bottle