sodium 3,5-dibromo-4-nitrosobenzene-1-sulfonate hydrate

• ChemBase ID: 158551
• Molecular Formular: C6H4Br2NNaO5S
• Molecular Mass: 384.96243
• Monoisotopic Mass: 382.80746151
• SMILES: c1c(cc(c(c1Br)N=O)Br)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: O=Nc1c(Br)cc(cc1Br)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C6H3Br2NO4S.Na.H2O/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10;;/h1-2H,(H,11,12,13);;1H2/q;+1;/p-1
• InChIKey: SZBRLTVKDUDJJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-dibromo-4-nitrosobenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 3,5-dibromo-4-nitrosobenzenesulfonate hydrate
• Synonyms: DBNBS; 3,5-Dibromo-4-nitrosobenzenesulfonic acid sodium salt hydrate

Database IDs

• CAS Number: 698999-49-4
• MDL Number: MFCD03426998
• PubChem SID: 162252687
• PubChem CID: 45051750

CALCULATED PROPERTIES

• Acid pKa: -4.283845
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39296716
• LogD (pH = 7.4): 0.39296705
• Log P: 0.42790803
• Molar Refractivity: 56.3778 cm^3
• Polarizability: 22.287043 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Impurities: 10% the related nitro compound
• Linear Formula: Br2C6H2(NO)SO3Na · xH2O

DETAILS

Sigma Aldrich - 249726

Application
Water-soluble spin trap.1