ethyl 2-chloro-6-methylpyridine-4-carboxylate

• ChemBase ID: 288252
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(OCC)c1cc(C)nc(Cl)c1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)7-4-6(2)11-8(10)5-7/h4-5H,3H2,1-2H3
• InChIKey: UMAAIDIASQFLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-6-methylpyridine-4-carboxylate
• Synonyms: Ethyl 2-chloro-6-methylisonicotinate; 2-Chloro-6-methylpyridine-4-carboxylic acid ethyl ester; Ethyl 2-chloro-6-methylisonicotinate; Ethyl 2-chloro-6-methylpyridine-4-carboxylate; 2-氯-6-甲基吡啶-4-羧酸乙酯

Database IDs

• CAS Number: 3998-88-7
• MDL Number: MFCD09842151
• PubChem SID: 180673783
• PubChem CID: 22625009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0714476
• LogD (pH = 7.4): 2.0714502
• Log P: 2.0714502
• Molar Refractivity: 51.1326 cm^3
• Polarizability: 19.437187 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C
• Boiling Point: 107°C/1.5mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%