2,5-dibromobenzene-1-sulfonamide

• ChemBase ID: 23892
• Molecular Formular: C6H5Br2NO2S
• Molecular Mass: 314.9824
• Monoisotopic Mass: 312.84077341
• SMILES: c1(c(ccc(c1)Br)Br)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C6H5Br2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: INERZUPHFUUUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dibromobenzenesulfonamide
• Synonyms: 2,5-Dibromobenzenesulfonamide; 2,5-Dibromobenzenesulfonamide; 2,5-Dibromo-benzenesulfonamide; 2,5-二溴苯磺酰胺

Database IDs

• CAS Number: 7467-11-0
• MDL Number: MFCD00460436
• PubChem SID: 160987199
• PubChem CID: 343987

CALCULATED PROPERTIES

• Acid pKa: 8.540782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1164317
• LogD (pH = 7.4): 2.0900269
• Log P: 2.116782
• Molar Refractivity: 53.4615 cm^3
• Polarizability: 21.715605 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201 °C; 199 - 201°C; 204-206°C; 204-206°C
• Hydrophobicity(logP): 1.864

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-37; 3/7-22-26-36/37/39-45-51
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H5Br2NO2S

DETAILS

Sigma Aldrich - 714518

Packaging
1 g in glass bottle