(3,5-difluorophenyl)methanol

• ChemBase ID: 9112
• Molecular Formular: C7H6F2O
• Molecular Mass: 144.1187464
• Monoisotopic Mass: 144.03867125
• SMILES: c1(cc(cc(c1)CO)F)F
• Canonical SMILES: OCc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H6F2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• InChIKey: LOGIHEKXJKHXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluorophenyl)methanol
• IUPAC Traditional name: (3,5-difluorophenyl)methanol
• Synonyms: 3,5-Difluorobenzyl alcohol 98%; 3,5-Difluorobenzyl alcohol; 3,5-Difluorobenzyl alcohol; (3,5-difluorophenyl)methanol; 3,5-二氟苯甲醇; 3,5-二氟苄醇

Database IDs

• CAS Number: 79538-20-8
• MDL Number: MFCD00010313
• Beilstein Number: 5499788
• PubChem SID: 160972419
• PubChem CID: 522721

CALCULATED PROPERTIES

• Acid pKa: 14.680904
• 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: 12.24748 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99°C/9mm; 98-99°C/9mm
• Flash Point: 201.2 °F; 94 °C; 94°C; 94°C(201°F)
• Density: 1.272; 1.272 g/mL at 25 °C(lit.); 1.276
• Refractive Index: 1.487; 1.4870; n20/D 1.487(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%; 97%
• Linear Formula: F2C6H3CH2OH