5-bromopyridine-3-sulfonyl chloride hydrochloride

• ChemBase ID: 87607
• Molecular Formular: C5H4BrCl2NO2S
• Molecular Mass: 292.96576
• Monoisotopic Mass: 290.85231673
• SMILES: n1cc(cc(c1)Br)S(=O)(=O)Cl.Cl
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)Cl.Cl
• InChI: InChI=1S/C5H3BrClNO2S.ClH/c6-4-1-5(3-8-2-4)11(7,9)10;/h1-3H;1H
• InChIKey: YDXZUVLGYGROKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 5-bromopyridine-3-sulfonyl chloride hydrochloride
• Synonyms: 5-Bromopyridine-3-sulphonyl chloride hydrochloride 95%

Database IDs

• CAS Number: 913836-25-6
• MDL Number: MFCD08436022
• PubChem SID: 162074647
• PubChem CID: 44119336

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: 93-95°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon/Store at -20°C