2-chloro-6-methoxypyridine-4-carbonyl chloride

• ChemBase ID: 22315
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: n1c(cc(C(=O)Cl)cc1OC)Cl
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-6-3-4(7(9)11)2-5(8)10-6/h2-3H,1H3
• InChIKey: RITCMXVSFUDYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxypyridine-4-carbonyl chloride
• IUPAC Traditional name: 2-chloro-6-methoxypyridine-4-carbonyl chloride
• Synonyms: 2-Chloro-6-methoxyisonicotinoyl chloride; 2-Chloro-6-methoxypyridine-4-carbonyl chloride; 2-Chloro-4-(chlorocarbonyl)-6-methoxypyridine; 2-Chloro-6-methoxyisonicotinoyl chloride; 2-Chloro-6-methoxypyridine-4-carbonyl chloride; 2-chloro-6-methoxypyridine-4-carbonyl chloride; 2-氯-6-甲氧基吡啶-4-甲酰氯

Database IDs

• CAS Number: 116853-97-5
• MDL Number: MFCD00125355
• PubChem SID: 160985622
• PubChem CID: 2782125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.207494
• LogD (pH = 7.4): 2.207494
• Log P: 2.207494
• Molar Refractivity: 47.6586 cm^3
• Polarizability: 17.800192 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C/0.01mm; 79°C/0.26mm; 79°C/0.2mm
• Refractive Index: 1.5560

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, MOISTURE SENSITIVE, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%