2,4-dichlorobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate hydrate

• ChemBase ID: 158664
• Molecular Formular: C16H12Cl2N2O7S2
• Molecular Mass: 479.31168
• Monoisotopic Mass: 477.94629809
• SMILES: c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)O.c1cc(c(cc1Cl)Cl)[N+]#N.O
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.N#[N+]c1ccc(cc1Cl)Cl.O
• InChI: InChI=1S/C10H8O6S2.C6H3Cl2N2.H2O/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;7-4-1-2-6(10-9)5(8)3-4;/h1-6H,(H,11,12,13)(H,14,15,16);1-3H;1H2/q;+1;/p-1
• InChIKey: SPGAUZWLXGQOLT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate hydrate
• IUPAC Traditional name: 2,4-dichlorobenzenediazonium 5-sulfonaphthalene-1-sulfonate hydrate
• Synonyms: 2,4-Dichlorophenyldiazonium 1,5-naphthalenedisulfonate; 2,4-DCPD; 2,4-Dichlorobenzenediazonium 1,5-naphthalenedisulfonate hydrate

Database IDs

• CAS Number: 123333-91-5
• MDL Number: MFCD08457580
• PubChem SID: 162252800; 24859273
• PubChem CID: 16212024

CALCULATED PROPERTIES

• Acid pKa: -2.7168899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4282577
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 62.6315 cm^3
• Polarizability: 26.987928 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Linear Formula: Cl2C6H3N2(O3SC10H6SO3H) · xH2O

DETAILS

Sigma Aldrich - 320609

Application
Used in spectrophotometric detection of total bilirubin in serum.1,2
Packaging
5 g in glass bottle