6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 10066
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1cc(ncc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-4H
• InChIKey: MRPAGRCGPAXOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 6-(Trifluoromethyl)nicotinaldehyde; 5-Formyl-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)pyridine-3-carboxaldehyde; 6-(Trifluoromethyl)nicotinaldehyde 97%; 6-(Trifluoromethyl)nicotinaldehyde; 6-(Trifluoromethyl)pyridine-3-carboxaldehyde; 2-(Trifluoromethyl)pyridine-5-carboxaldehyde; 6-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXALDEHYDE; 6-三氟甲基烟醛; 6-三氟甲基吡啶-3-醛

Database IDs

• CAS Number: 386704-12-7
• MDL Number: MFCD01862647
• PubChem SID: 160973373; 24883076
• PubChem CID: 2777762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7317727
• LogD (pH = 7.4): 1.7317746
• Log P: 1.7317746
• Molar Refractivity: 36.0868 cm^3
• Polarizability: 12.699825 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C; 53-55°C; 54 - 56 °C
• Boiling Point: 72-74°C/0.45mm; 72-74°C/0.6mm
• Flash Point: 199.4 °F; 93 °C

Safety Information

• Storage Warning: Toxic/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-43
• Safety Statements: 26-28-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C7H4F3NO

DETAILS

Sigma Aldrich - 640085

Packaging
1, 5 g in glass bottle