2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonyl chloride

• ChemBase ID: 50737
• Molecular Formular: C7HCl3F3NO
• Molecular Mass: 278.4431496
• Monoisotopic Mass: 276.90758136
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7HCl3F3NO/c8-4-3(6(10)15)2(7(11,12)13)1-14-5(4)9/h1H
• InChIKey: JQEXRQYVEPQNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonyl chloride
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carbonyl chloride
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)-isonicotinoyl chloride; 2,3-dichloro-5-(trifluoromethyl)isonicotinoyl chloride

Database IDs

• MDL Number: MFCD14581644
• PubChem SID: 162055500
• PubChem CID: 45588052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.252601
• LogD (pH = 7.4): 3.252601
• Log P: 3.252601
• Molar Refractivity: 51.6604 cm^3
• Polarizability: 18.840334 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C @ 0.01mm Hg

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%