2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 101699
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: n1c(C(F)(F)F)ccc(c1C)C=O
• Canonical SMILES: O=Cc1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5-6(4-13)2-3-7(12-5)8(9,10)11/h2-4H,1H3
• InChIKey: HHGVNSFXEFHMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-methyl-6-(trifluoromethyl)nicotinaldehyde; 2-Methyl-6-(trifluoromethyl)nicotinaldehyde; 2-Methyl-6-(trifluoromethyl)pyridine-3-carboxaldehyde

Database IDs

• CAS Number: 545394-83-0
• MDL Number: MFCD11035943
• PubChem SID: 162088235
• PubChem CID: 28875322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8631272
• LogD (pH = 7.4): 1.8631445
• Log P: 1.8631448
• Molar Refractivity: 40.6783 cm^3
• Polarizability: 14.407824 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%