trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 104662
• Molecular Formular: C16H9N2Na3O11S3
• Molecular Mass: 570.41377
• Monoisotopic Mass: 569.90615496
• SMILES: [Na+].[Na+].[Na+].Oc1cc(cc2cc(c(/N=N/c3ccc(cc3)S(=O)(=O)[O-])c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: AEHGQXKBQBMQEK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 4,5-dihydroxy-3-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: trisodium 4,5-dihydroxy-3-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; trisodium 4,5-dihydroxy-3-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; tripotassium 4,5-dihydroxy-3-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: 1,8-Dihydroxy-2-(4-sulfophenylazo)naphthalene-3,6-disulfonic acid trisodium salt; 2-(4-Sulfophenylazo)-1,8-dihydroxy-3,6-naphthalene disulfonic acid trisodium salt; 2-(4-Sulfophenylazo)chromotropic acid trisodium salt; Sulfanilic acid azochromotrop; 对磺基苯偶氮变色酸三钠; 变色酸; SPADNS; SPADNS; 2-(p-SULFOPHENYLAZO)-1,8-DIHYDROXY-3,6-NAPHTHALENEDISULFONIC ACID TRISODIUM SALT; 钍锆试剂

Database IDs

• CAS Number: 23647-14-5
• EC Number: 245-803-9
• MDL Number: MFCD00003952
• PubChem SID: 162091614; 24899830
• PubChem CID: 5484072

CALCULATED PROPERTIES

• Acid pKa: -3.9407823
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -4.8287153
• LogD (pH = 7.4): -5.0504785
• Log P: -4.286925
• Molar Refractivity: 109.2914 cm^3
• Polarizability: 44.108715 Å^3
• Polar Surface Area: 236.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥80%
• Empirical Formula (Hill Notation): C16H9N2Na3O11S3

DETAILS

MP Biomedicals - 02156729

Trisodium Salt

Sigma Aldrich - S9256

Packaging
10, 25, 50 g in glass bottle

REFERENCES

• Indicator for complexometry: Z. Anal. Chem., 147, 105 (1955); 148, 349 (1955).