(2,4,5-trifluorophenyl)methanol

• ChemBase ID: 8162
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: c1(c(cc(c(c1)CO)F)F)F
• Canonical SMILES: OCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C7H5F3O/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2,11H,3H2
• InChIKey: NRXZCCOHXZFHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trifluorophenyl)methanol
• IUPAC Traditional name: (2,4,5-trifluorophenyl)methanol
• Synonyms: (2,4,5-Trifluorophenyl)methanol; 2,4,5-Trifluorobenzyl alcohol 97%; 2,4,5-Trifluorobenzyl alcohol; 2,4,5-Trifluorobenzyl alcohol; 2,4,5-三氟苯甲醇

Database IDs

• CAS Number: 144284-25-3
• MDL Number: MFCD00061206
• PubChem SID: 24874560; 160971469
• PubChem CID: 2777035

CALCULATED PROPERTIES

• Acid pKa: 14.317711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6340019
• LogD (pH = 7.4): 1.6340019
• Log P: 1.6340019
• Molar Refractivity: 33.5231 cm^3
• Polarizability: 12.12722 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-204 °C(lit.); 201-204°C; 201-204°C
• Flash Point: >110 °C; >230 °F; 110°C; 110°C(230°F)
• Density: 1.4; 1.4 g/mL at 25 °C(lit.); 1.400
• Refractive Index: 1.4710; 1.4727; n20/D 1.472(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: F3C6H2CH2OH

DETAILS

Sigma Aldrich - 526541

Packaging
5 g in glass bottle