2,6-dichloropyridine-4-carbonyl chloride

• ChemBase ID: 54057
• Molecular Formular: C6H2Cl3NO
• Molecular Mass: 210.44518
• Monoisotopic Mass: 208.92019673
• SMILES: c1c(nc(cc1C(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Cl
• InChI: InChI=1S/C6H2Cl3NO/c7-4-1-3(6(9)11)2-5(8)10-4/h1-2H
• InChIKey: QLRUROKTVFUQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carbonyl chloride
• IUPAC Traditional name: 2,6-dichloropyridine-4-carbonyl chloride
• Synonyms: 2,6-Dichloro-isonicotinoyl chloride; 2,6-Dichloropyridine-4-carbonyl chloride; 2,6-Dichloropyridine-4-carboxylic chloride; 2,6-Dichloroisonicotinoyl chloride; 2,6-Dichloropyridine-4-carbonyl chloride; 2,6-二氯异烟酰氯; 2,6-二氯吡啶-4-羰酰氯

Database IDs

• CAS Number: 42521-08-4
• MDL Number: MFCD00052639
• PubChem SID: 162058820
• PubChem CID: 2781643

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: 17.266537 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 °C; 25°C
• Boiling Point: 140°C/15mm; 243 °C
• Density: 1.537; 1.537 g/mL at 25 °C
• Refractive Index: n20/D 1.579

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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: 95+%; 97%
• Empirical Formula (Hill Notation): C6H2Cl3NO

DETAILS

Sigma Aldrich - 708712

Packaging
1 g in glass bottle