2-chloropyridine-3-carbonyl chloride

• ChemBase ID: 60387
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(C(=O)Cl)c(nccc1)Cl
• Canonical SMILES: ClC(=O)c1cccnc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H
• InChIKey: RXTRRIFWCJEMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-chloropyridine-3-carbonyl chloride
• Synonyms: 2-Chloronicotinoyl chloride; 2-Chloropyridine-3-carbonyl chloride; 2-Chloropyridine-3-carbonyl chloride; 2-Chloro-3-(chlorocarbonyl)pyridine; 2-Chloronicotinoyl chloride 98+%; 2-Chloronicotinoyl chloride; 2-Chloro-3-pyridinecarbonyl Chloride; 2-Chloronicotinic Chloride; 2-Chloronicotinyl Chloride; 2-Chloronictinoyl Chloride; 2-Chloropyridine-3-carboxylic Acid Chloride; 2-Chloronicotinoyl chloride; 2-氯烟酰氯

Database IDs

• CAS Number: 49609-84-9
• MDL Number: MFCD00051677
• Beilstein Number: 119022
• PubChem SID: 24869336; 162026128
• PubChem CID: 2774541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7707069
• LogD (pH = 7.4): 1.7707077
• Log P: 1.7707078
• Molar Refractivity: 40.8819 cm^3
• Polarizability: 15.246618 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 39-44 °C(lit.); 39-45°C; 43 - 44°C
• Boiling Point: 98-100°C/2mm; 98-100°C/2mm
• Flash Point: >110°C; 113 °C; 235.4 °F
• Hydrophobicity(logP): 0.866

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - 458821

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C373700

An intermediate of synergistic pesticide Boscalid. Also, used in the preparation of thieno[2.3-b]pyrrole derivatives as cannabinoid receptor agonists useful in mono- and combination therapy of diseases.

REFERENCES

• Granger, D., et al.: Arthritis Rheum., 37, 1053 (1994)
• Robinson, R., et al.: J. Med. Chem., 39, 10 (1994)