ethyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 51197
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1(c(C(F)(F)F)ccnc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)nccc1C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)6-5(9(11,12)13)3-4-14-7(6)10/h3-4H,2H2,1H3
• InChIKey: JBVUGDFXWDYZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 2-chloro-4-(trifluoromethyl)nicotinate; Ethyl 2-chloro-4-(trifluoromethyl)pyridine-3-carboxylate; 2-Chloro-3-(ethoxycarbonyl)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1221792-56-8
• MDL Number: MFCD16140284
• PubChem SID: 162055960
• PubChem CID: 50853190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8179283
• LogD (pH = 7.4): 2.8179286
• Log P: 2.8179286
• Molar Refractivity: 52.5148 cm^3
• Polarizability: 19.117622 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%