[2,5-bis(trifluoromethyl)phenyl]methanol

• ChemBase ID: 98684
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: FC(c1c(cc(cc1)C(F)(F)F)CO)(F)F
• Canonical SMILES: OCc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3,16H,4H2
• InChIKey: IFJMDKFBPFFXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-bis(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2,5-bis(trifluoromethyl)phenyl]methanol
• Synonyms: 2,5-Bis(trifluoromethyl)benzyl alcohol; 2,5-Bis(trifluoromethyl)benzyl alcohol; 2,5-双(三氟甲基)苄醇

Database IDs

• CAS Number: 302911-97-3
• MDL Number: MFCD00799484
• PubChem SID: 24870309; 162085069
• PubChem CID: 2737813

CALCULATED PROPERTIES

• Acid pKa: 14.629792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.961593
• LogD (pH = 7.4): 2.961593
• Log P: 2.961593
• Molar Refractivity: 44.8213 cm^3
• Polarizability: 15.672729 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.)
• Flash Point: 199 °F; 93 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: (CF3)2C6H3CH2OH