2-chloropyridine-4-carbonyl chloride

• ChemBase ID: 53943
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1cnc(cc1C(=O)Cl)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-3-4(6(8)10)1-2-9-5/h1-3H
• InChIKey: NPRZWOJTSGFSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carbonyl chloride
• IUPAC Traditional name: 2-chloropyridine-4-carbonyl chloride
• Synonyms: 2-Chloro-isonicotinoyl chloride; 2-Chloroisonicotinoyl chloride; 2-Chloropyridine-4-carbonyl chloride; 2-Chloropyridine-4-carbonyl chloride; 2-Chloroisonicotinoyl chloride; 2-chloropyridine-4-carbonyl chloride; 2-氯异烟酰氯; 2-氯吡啶-4-甲酰氯

Database IDs

• CAS Number: 65287-34-5
• MDL Number: MFCD00204232
• PubChem SID: 162058706
• PubChem CID: 2800003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7707077
• LogD (pH = 7.4): 1.7707078
• Log P: 1.7707078
• Molar Refractivity: 40.8819 cm^3
• Polarizability: 15.231341 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/15mm; 144-148 °C/10 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.418 g/mL at 25 °C
• Refractive Index: n20/D 1.566

Safety Information

• Storage Warning: Corrosive/Store under nitrogen; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - 707309

Packaging
1 g in glass bottle