2,6-dichloropyridine-3-carbonyl chloride

• ChemBase ID: 141174
• Molecular Formular: C6H2Cl3NO
• Molecular Mass: 210.44518
• Monoisotopic Mass: 208.92019673
• SMILES: c1cc(nc(c1C(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(n1)Cl)C(=O)Cl
• InChI: InChI=1S/C6H2Cl3NO/c7-4-2-1-3(6(9)11)5(8)10-4/h1-2H
• InChIKey: JHMHYTKDALCQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3-carbonyl chloride
• IUPAC Traditional name: 2,6-dichloropyridine-3-carbonyl chloride
• Synonyms: 2,6-Dichloronicotinoyl chloride; 2,6-Dichloropyridine-3-carbonyl chloride; 2,6-二氯烟酰氯; 2,6-二氯吡啶-3-羰酰氯

Database IDs

• CAS Number: 58584-83-1
• MDL Number: MFCD11656165
• PubChem SID: 162235409
• PubChem CID: 12263984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5949297
• LogD (pH = 7.4): 2.5949297
• Log P: 2.5949297
• Molar Refractivity: 46.748 cm^3
• Polarizability: 17.28345 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-30 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H2Cl3NO

DETAILS

Sigma Aldrich - 699276

Packaging
5 g in glass bottle