3-chloro-2-(trifluoromethyl)pyridine

• ChemBase ID: 29795
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(c(cccn1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H
• InChIKey: IJOSVNBGIKAARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 749875-32-9
• MDL Number: MFCD11044298
• PubChem SID: 160993102
• PubChem CID: 20213014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6233163
• LogD (pH = 7.4): 2.6233168
• Log P: 2.6233168
• Molar Refractivity: 34.3076 cm^3
• Polarizability: 12.756645 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/40mmHg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%