[6-(trifluoromethyl)pyridin-3-yl]methanol

• ChemBase ID: 10050
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1c(ncc(c1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-3,12H,4H2
• InChIKey: CBSXUFWMVOAHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(trifluoromethyl)pyridin-3-yl]methanol
• Synonyms: [6-(Trifluoromethyl)-3-pyridinyl]methanol; [6-(Trifluoromethyl)pyridin-3-yl]methanol; 5-(Hydroxymethyl)-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridine-3-methanol; 6-三氟甲基-3-吡啶甲醇

Database IDs

• CAS Number: 1736-71-6; 386704-04-7
• MDL Number: MFCD01862648
• PubChem SID: 160973357; 24883074
• PubChem CID: 3613895

CALCULATED PROPERTIES

• Acid pKa: 14.638213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2519076
• LogD (pH = 7.4): 1.2519222
• Log P: 1.2519225
• Molar Refractivity: 36.3187 cm^3
• Polarizability: 13.225075 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 100-102°C/0.75mm; 100-102°C/1mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.394

Safety Information

• Storage Warning: Toxic/Corrosive/Irritant/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H6F3NO

DETAILS

Sigma Aldrich - 640050

Packaging
1, 5 g in glass bottle
Application
Reactant involved in synthesis of human 11β-hydroxysteroid dehydrogenase type 11