(3,4-difluorophenyl)methanol

• ChemBase ID: 9103
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1c(c(cc(c1)CO)F)F
• Canonical SMILES: OCc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: GNQLTCVBSGVGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)methanol
• IUPAC Traditional name: (3,4-difluorophenyl)methanol
• Synonyms: 3,4-Difluorobenzyl alcohol; 3,4-Difluorobenzyl alcohol; 3,4-Difluorobenzyl alcohol 98%; (3,4-Difluoro-phenyl)-methanol; (3,4-difluorophenyl)methanol; 3,4-二氟苯甲醇

Database IDs

• CAS Number: 85118-05-4
• EC Number: 285-657-3
• MDL Number: MFCD00010628
• Beilstein Number: 9043426
• PubChem SID: 160972410; 24857455
• PubChem CID: 522833

CALCULATED PROPERTIES

• Acid pKa: 14.807327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4912999
• LogD (pH = 7.4): 1.4912999
• Log P: 1.4912999
• Molar Refractivity: 33.3067 cm^3
• Polarizability: 12.245533 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 97°C; 97°C(206°F); 98 °C
• Density: 1.262; 1.262 g/mL at 25 °C(lit.)
• Refractive Index: 1.49; 1.4900; n20/D 1.49(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: F2C6H3CH2OH

DETAILS

Sigma Aldrich - 290297

Packaging
5 g in glass bottle