disodium 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 109960
• Molecular Formular: C16H9N3Na2O10S2
• Molecular Mass: 513.3663
• Monoisotopic Mass: 512.95247407
• SMILES: [Na+].[Na+].Oc1cc(cc2c1c(O)c(/N=N/c1ccc(cc1)[N+](=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: AXUUHWJXDWBCSG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; disodium 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: C.I. 16575; CHROMOTROPE 2B; 2-(4-Nitrophenylazo)chromotropic acid disodium salt; Acid Red 176; Chromotrope 2B; 铬变素2B; 对硝基苯偶氮变色酸 二钠盐; 酸性红 176; 铬变素 2B

Database IDs

• CAS Number: 548-80-1
• EC Number: 208-959-9
• MDL Number: MFCD00003951
• Beilstein Number: 4109733
• Merck Index: 142240
• PubChem SID: 24856430; 162095746
• PubChem CID: 9566038
• Color Index Number: 16575

CALCULATED PROPERTIES

• Acid pKa: -3.2310312
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -1.696121
• LogD (pH = 7.4): -2.0330484
• Log P: -1.3523747
• Molar Refractivity: 106.1111 cm^3
• Polarizability: 41.434044 Å^3
• Polar Surface Area: 222.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: 97%
• Grade: for microscopy
• Empirical Formula (Hill Notation): C16H9N3Na2O10S2

DETAILS

MP Biomedicals - 05213201

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110396

Application
For the determination of boric acid, borates, germanium, cobalt, nickel, copper and rare earth metals.

REFERENCES

• Reagent for boric acid and borates.