(3-fluorophenyl)methanol

• ChemBase ID: 7980
• Molecular Formular: C7H7FO
• Molecular Mass: 126.1282832
• Monoisotopic Mass: 126.04809306
• SMILES: c1cc(cc(c1)CO)F
• Canonical SMILES: OCc1cccc(c1)F
• InChI: InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: QDHRSLFSDGCJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 3-fluoro-
• Synonyms: m-Fluorobenzyl alcohol; 3-Fluorobenzyl alcohol; 3-Fluorobenzyl alcohol 98%; 3-Fluorobenzyl alcohol; 3-氟苄醇

Database IDs

• CAS Number: 456-47-3
• EC Number: 207-265-3
• MDL Number: MFCD00004631
• Beilstein Number: 2242511
• PubChem SID: 160971287; 24849986
• PubChem CID: 68008

CALCULATED PROPERTIES

• Log P: 1.348598
• Molar Refractivity: 33.0903 cm^3
• Polarizability: 12.4566965 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.851419
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.348598
• LogD (pH = 7.4): 1.348598

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/22 mmHg(lit.); 104-105°C/22mm; 201°C
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.164; 1.164 g/mL at 25 °C(lit.); 1.166
• Refractive Index: 1.51; 1.5100; n20/D 1.513(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227

Product Information

• Purity: 98%
• Linear Formula: FC6H4CH2OH

DETAILS

Sigma Aldrich - 162507

Packaging
5 g in glass bottle