4-[(5-bromopyridin-2-yl)oxy]benzene-1-sulfonyl chloride

• ChemBase ID: 297181
• Molecular Formular: C11H7BrClNO3S
• Molecular Mass: 348.60018
• Monoisotopic Mass: 346.90185377
• SMILES: c1cc(ccc1Oc1ccc(cn1)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1ccc(nc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H7BrClNO3S/c12-8-1-6-11(14-7-8)17-9-2-4-10(5-3-9)18(13,15)16/h1-7H
• InChIKey: PRPZOWBZYLSCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-2-yl)oxy]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[(5-bromopyridin-2-yl)oxy]benzenesulfonyl chloride
• Synonyms: 4-(5-Bromo-2-pyridyloxy)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD21602384
• PubChem SID: 180682712
• PubChem CID: 73995158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5653718
• LogD (pH = 7.4): 3.5653737
• Log P: 3.5653737
• Molar Refractivity: 72.2724 cm^3
• Polarizability: 28.77505 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 25-36/37/39-45-60
• 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%