ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 40377
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: c1(cnc(c(c1)Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(10)3-5(4-14-7)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: COMQYNZHBCNPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 3-chloro-5-(trifluoromethyl)picolinate; 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxlic acid ethyl ester; Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate; Ethyl 3-chloro-5-(trifluoromethyl)-2-pyridinecarboxylate; 3-Chloro-2-(ethoxycarbonyl)-5-(trifluoromethyl)pyridine; Ethyl 3-chloro-5-(trifluoromethyl)picolinate; Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

Database IDs

• CAS Number: 69045-84-7; 128073-16-5
• MDL Number: MFCD06656414
• PubChem SID: 162045140
• PubChem CID: 22013558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7836013
• LogD (pH = 7.4): 2.7836018
• Log P: 2.7836018
• Molar Refractivity: 51.0815 cm^3
• Polarizability: 19.0816 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 64-66°C/0.008mm
• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 96%; 97%; 98%