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

• ChemBase ID: 98020
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: n1c(c(cc(c1)C(F)(F)F)C=O)Cl
• Canonical SMILES: O=Cc1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6-4(3-13)1-5(2-12-6)7(9,10)11/h1-3H
• InChIKey: DSJPRZOKABVBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridine-3-carboxaldehyde; 2-Chloro-3-formyl-5-(trifluoromethyl)pyridine; 2-Chloro-5-(trifluoromethyl)nicotinaldehyde; 2-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 934279-60-4
• PubChem SID: 162084493
• PubChem CID: 46864081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.170146
• LogD (pH = 7.4): 2.170146
• Log P: 2.170146
• Molar Refractivity: 42.3249 cm^3
• Polarizability: 14.775216 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%