4-bromo-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 22276
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: c1c(cc(c(c1)S(=O)(=O)N)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H5BrClNO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: BFZLQNCZBMUSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-2-chlorobenzenesulfonamide
• Synonyms: 4-Bromo-2-chlorobenzenesulphonamide; 4-Bromo-2-chlorobenzenesulfonamide; 4-Bromo-2-chlorobenzenesulfonamide; 4-溴-2-氯苯磺酰胺; 4-溴-2-氯苯磺胺

Database IDs

• CAS Number: 351003-59-3
• EC Number: 000-000-0
• MDL Number: MFCD03427209
• PubChem SID: 24879629; 160985583
• PubChem CID: 2734764

CALCULATED PROPERTIES

• Acid pKa: 8.583525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9517566
• LogD (pH = 7.4): 1.9277397
• Log P: 1.9520739
• Molar Refractivity: 50.6435 cm^3
• Polarizability: 20.603296 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176 °C(lit.); 172-176°C; 172-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3BrClSO2NH2

DETAILS

Sigma Aldrich - 559660

Packaging
1 g in glass bottle