sodium 4-amino-3,5-dibromobenzene-1-sulfonate

• ChemBase ID: 147504
• Molecular Formular: C6H4Br2NNaO3S
• Molecular Mass: 352.96363
• Monoisotopic Mass: 350.81763227
• SMILES: c1c(cc(c(c1Br)N)Br)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Nc1c(Br)cc(cc1Br)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5Br2NO3S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2H,9H2,(H,10,11,12);/q;+1/p-1
• InChIKey: DTJLNZLNWFJAOF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-amino-3,5-dibromobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-amino-3,5-dibromobenzenesulfonate
• Synonyms: 4-Amino-3,5-dibromobenzenesulfonic acid sodium salt; 3,5-Dibromosulfanilic acid sodium salt; 4-氨基-3,5-二溴苯磺酸 钠盐; 3,5-二溴磺胺酸 钠盐

Database IDs

• CAS Number: 78824-10-9
• MDL Number: MFCD00007640
• PubChem SID: 162241692; 24856266
• PubChem CID: 71311278

CALCULATED PROPERTIES

• Acid pKa: -4.0304456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51190263
• LogD (pH = 7.4): -0.5136447
• Log P: 1.596311
• Molar Refractivity: 55.5048 cm^3
• Polarizability: 22.213322 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: Br2C6H2(NH2)SO3Na

DETAILS

Sigma Aldrich - 268143

Packaging
5 g in glass bottle