5-bromo-6-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 89029
• Molecular Formular: C5H2BrCl2NO2S
• Molecular Mass: 290.94988
• Monoisotopic Mass: 288.83666667
• SMILES: n1cc(cc(c1Cl)Br)S(=O)(=O)Cl
• Canonical SMILES: Clc1ncc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C5H2BrCl2NO2S/c6-4-1-3(12(8,10)11)2-9-5(4)7/h1-2H
• InChIKey: TURGMVYIESHZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-sulfonyl chloride
• Synonyms: 5-Bromo-6-chloro-3-(chlorosulphonyl)pyridine; 3-Bromo-2-chloropyridine-5-sulphonyl chloride; 5-Bromo-6-chloropyridine-3-sulphonyl chloride; 3-Bromo-2-chloropyridine-5-sulfonyl Chloride; 5-Bromo-6-chloropyridine-3-sulfonyl Chloride; 3-Bromo-2-chloropyridine-5-sulfonyl chloride; 3-溴-2-氯吡啶-5-磺酰氯

Database IDs

• CAS Number: 216394-05-7
• EC Number: 000-000-0
• MDL Number: MFCD01318107
• PubChem SID: 162075915
• PubChem CID: 2793626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2948508
• LogD (pH = 7.4): 2.2948508
• Log P: 2.2948508
• Molar Refractivity: 51.5842 cm^3
• Polarizability: 20.726767 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Pale Yellow Solid
• Melting Point: 65-70°C; 65-70°C; 71 - 73°C; 82-84°C
• Hydrophobicity(logP): 0.222

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 96%