5-bromopyridine-3-sulfonyl chloride

• ChemBase ID: 92407
• Molecular Formular: C5H3BrClNO2S
• Molecular Mass: 256.50482
• Monoisotopic Mass: 254.87563902
• SMILES: n1cc(cc(c1)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3BrClNO2S/c6-4-1-5(3-8-2-4)11(7,9)10/h1-3H
• InChIKey: AVILRJQPDYPXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5-bromopyridine-3-sulfonyl chloride
• Synonyms: 5-bromopyridine-3-sulfonyl chloride; 5-Bromo-3-(chlorosulphonyl)pyridine; 5-Bromopyridine-3-sulphonyl chloride 97%

Database IDs

• CAS Number: 65001-21-0
• MDL Number: MFCD08235263
• PubChem SID: 162079105
• PubChem CID: 20324474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.470629
• LogD (pH = 7.4): 1.4706291
• Log P: 1.4706291
• Molar Refractivity: 45.7181 cm^3
• Polarizability: 18.645227 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C
• Hydrophobicity(logP): -0.38

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Light Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%; 97%; 98%