disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 158723
• Molecular Formular: C16H9ClN2Na2O9S2
• Molecular Mass: 518.8132
• Monoisotopic Mass: 517.92333812
• SMILES: c1cc(c(cc1Cl)/N=N/c1c(cc2cc(cc(c2c1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: Clc1ccc(c(c1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: LNXMADNIUWFTPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: 3-(5-Chloro-2-hydroxyphenylazo)-4,5-dihydroxynaphthalene-2,7-disulfonic acid disodium salt; Calcium fast purple; Michrome No. 452; Mordant Blue 13; Plasmocorinth B

Database IDs

• CAS Number: 1058-92-0
• EC Number: 213-894-4
• MDL Number: MFCD00003941
• PubChem SID: 162252859; 24852021
• PubChem CID: 5359554
• Color Index Number: 16680

CALCULATED PROPERTIES

• Acid pKa: -3.241217
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -1.3685427
• LogD (pH = 7.4): -2.2955241
• Log P: -0.99631304
• Molar Refractivity: 106.5763 cm^3
• Polarizability: 42.026295 Å^3
• Polar Surface Area: 199.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 527 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 60%
• Empirical Formula (Hill Notation): C16H9ClN2Na2O9S2

DETAILS

Sigma Aldrich - 201723

Packaging
25 g in glass bottle