disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 158709
• Molecular Formular: C19H10Cl2N6Na2O7S2
• Molecular Mass: 615.33424
• Monoisotopic Mass: 613.92248261
• SMILES: c1ccc(cc1)/N=N/c1c(cc2cc(cc(c2c1O)Nc1nc(nc(n1)Cl)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2
• InChIKey: XWZDJOJCYUSIEY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 5-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Reactive red 2; Procion® Red MX-5B; disodium 5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenylazo)Naphthalene-2,7-disulphonate

Database IDs

• CAS Number: 17804-49-8
• EC Number: 241-776-2
• MDL Number: MFCD00067094
• PubChem SID: 24865242; 162252845
• PubChem CID: 5360555

CALCULATED PROPERTIES

• Acid pKa: -3.5461407
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 0.49236038
• LogD (pH = 7.4): 0.49177748
• Log P: 0.96591204
• Molar Refractivity: 133.7027 cm^3
• Polarizability: 51.025944 Å^3
• Polar Surface Area: 210.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 538 nm

Safety Information

• RTECS: QJ6416000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H319-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C19H10Cl2N6Na2O7S2

DETAILS

Sigma Aldrich - 404365

Packaging
5, 25 g in glass bottle
Legal Information
Procion is a registered trademark of Dystar Textilfarben GmbH & Co.