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

• ChemBase ID: 45193
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: n1c(c(ccc1C(F)(F)F)C=O)Br
• Canonical SMILES: O=Cc1ccc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-3H
• InChIKey: ASPYNUKRQBNFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-Bromo-6-(trifluoromethyl)nicotinaldehyde; 2-Bromo-6-(trifluoromethyl)pyridine-3-carboxaldehyde; 2-Bromo-3-formyl-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1192263-89-0
• MDL Number: MFCD13193090
• PubChem SID: 162049956
• PubChem CID: 45588076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7060492
• LogD (pH = 7.4): 2.7060492
• Log P: 2.7060492
• Molar Refractivity: 44.5518 cm^3
• Polarizability: 15.967357 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%