2-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 53990
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)Cl
• Canonical SMILES: Clc1ncccc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c6-5-4(11(7,9)10)2-1-3-8-5/h1-3H
• InChIKey: MFJSIQDQIZEVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-chloropyridine-3-sulfonyl chloride
• Synonyms: 2-Chloro-pyridine-3-sulfonyl chloride; 2-Chloro-3-(chlorosulphonyl)pyridine; 2-Chloropyridine-3-sulphonyl chloride; 2-chloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 6684-06-6; 6684/6/6
• MDL Number: MFCD05664916
• PubChem SID: 162058753
• PubChem CID: 10219968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5260983
• LogD (pH = 7.4): 1.5260983
• Log P: 1.5260983
• Molar Refractivity: 43.9614 cm^3
• Polarizability: 17.631332 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C; 42-43°C; 51-53°C
• Hydrophobicity(logP): -0.53

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%