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

• ChemBase ID: 53929
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: c1(cnc(c(c1)Cl)CCl)C(F)(F)F
• Canonical SMILES: ClCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-2-6-5(9)1-4(3-13-6)7(10,11)12/h1,3H,2H2
• InChIKey: NUSXEDNPFNWFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-chloromethyl-5-(trifluoromethyl) pyridine; 3-Chloro-2-(chloromethyl)-5-(trifluoromethyl)pyridine 97%; 3-chloro-2-(chloromethyl)-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 175277-52-8
• MDL Number: MFCD00173852
• PubChem SID: 162058692
• PubChem CID: 22058750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9061534
• LogD (pH = 7.4): 2.9061801
• Log P: 2.9061806
• Molar Refractivity: 44.0243 cm^3
• Polarizability: 16.480677 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-85°C/15mm

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%