3-chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase ID: 815930
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)C=O
• Canonical SMILES: O=Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-5-1-4(7(9,10)11)2-12-6(5)3-13/h1-3H
• InChIKey: UANVTPLFKXDWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 175277-50-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.624501
• LogD (pH = 7.4): 2.624512
• Log P: 2.624512
• Molar Refractivity: 40.8784 cm^3
• Polarizability: 14.740097 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%