6-(trifluoromethyl)pyridine-2-carbonyl chloride

• ChemBase ID: 32055
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: C(=O)(c1cccc(n1)C(F)(F)F)Cl
• Canonical SMILES: ClC(=O)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-6(13)4-2-1-3-5(12-4)7(9,10)11/h1-3H
• InChIKey: AUWDKAUYDQJDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2-carbonyl chloride
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2-carbonyl chloride
• Synonyms: 6-(Trifluoromethyl)pyridine-2-carbonyl chloride

Database IDs

• CAS Number: 1099597-77-9
• MDL Number: MFCD11226641
• PubChem SID: 160995362
• PubChem CID: 37863468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.596035
• LogD (pH = 7.4): 2.596035
• Log P: 2.596035
• Molar Refractivity: 40.2455 cm^3
• Polarizability: 14.706947 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%