2-chloro-6-methylpyridine-4-carbonyl chloride

• ChemBase ID: 84485
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: n1c(cc(cc1Cl)C(=O)Cl)C
• Canonical SMILES: Cc1nc(Cl)cc(c1)C(=O)Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4-2-5(7(9)11)3-6(8)10-4/h2-3H,1H3
• InChIKey: YHKLLTUNTUJQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyridine-4-carbonyl chloride
• IUPAC Traditional name: 2-chloro-6-methylpyridine-4-carbonyl chloride
• Synonyms: 2-Chloro-6-methylpyridine-4-carbonyl chloride; 2-Chloro-6-methylisonicotinoyl chloride; 2-Chloro-6-methylpyridine-4-carbonyl chloride; 2-氯-6-甲基吡啶-4-甲酰氯; 2-氯-6-甲基吡啶-4-羰酰氯

Database IDs

• CAS Number: 26413-58-1
• MDL Number: MFCD00052829
• PubChem SID: 162071601; 24885614
• PubChem CID: 2782130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9020777
• LogD (pH = 7.4): 1.9020779
• Log P: 1.9020779
• Molar Refractivity: 45.4734 cm^3
• Polarizability: 16.977112 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-108°C/15mm; 80-85 °C/3-4 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.361 g/mL at 25 °C
• Refractive Index: n20/D 1.5555

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 1760 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5Cl2NO

DETAILS

Sigma Aldrich - 681075

Packaging
1 g in glass bottle