[3,5-bis(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9490
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: c1(cc(cc(c1)CO)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2
• InChIKey: BJTWPJOGDWRYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]methanol
• Synonyms: 3,5-Ditrifluoromethylbenzyl alcohol; 3,5-Bis(trifluoromethyl)benzyl alcohol 98%; 3,5-Bis(trifluoromethyl)benzyl alcohol; [3,5-di(trifluoromethyl)phenyl]methanol; 3,5-Bis(trifluoromethyl)benzyl alcohol; (3,5-Bis(trifluoromethyl)phenyl)methanol; 3,5-二(三氟甲基)苯甲醇; 3,5-双(三氟甲基)苄醇

Database IDs

• CAS Number: 32707-89-4
• EC Number: 251-168-9
• MDL Number: MFCD00009907
• Beilstein Number: 2055358
• PubChem SID: 160972797; 24855966
• PubChem CID: 122933

CALCULATED PROPERTIES

• Acid pKa: 14.79082
• 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: 15.672723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°C; 53-56 °C; 53-56 °C(lit.); 54-56°C
• Boiling Point: 40°C/0.5mm; 40°C/0.5mm
• Flash Point: 208.4 °F; 97°C; 97°C(206°F); 98 °C

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (CF3)2C6H3CH2OH

DETAILS

Sigma Aldrich - 263370

Packaging
5 g in glass bottle