disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 295221
• Molecular Formular: C22H16As2N4Na2O14S2
• Molecular Mass: 820.33358
• Monoisotopic Mass: 819.83317377
• SMILES: c1ccc(c(c1)/N=N/c1c(cc2cc(c(c(c2c1O)O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])[As](=O)(O)O.[Na+].[Na+]
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1[As](=O)(O)O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H18As2N4O14S2.2Na/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36;;/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b27-25+,28-26+
• InChIKey: KSSZSGSRTIMTBY-LDLMNINZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3,6-bis[(E)-2-(2-arsonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: 3,6-Bis(2,2'-arsonophenylazo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid disodium salt; Arsenazo III disodium salt; disodium 3,6-bis((o-arsonophenyl)azo)-4,5-dihydroxyNaphthalene-2,7-disulphonate; 偶氮砷 III 二钠盐

Database IDs

• CAS Number: 62337-00-2
• EC Number: 263-516-7
• MDL Number: MFCD00003936
• PubChem SID: 180680752
• PubChem CID: 5748677

CALCULATED PROPERTIES

• Acid pKa: -3.1470242
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -6.4376693
• LogD (pH = 7.4): -6.9427567
• Log P: 2.4512
• Molar Refractivity: 146.0864 cm^3
• Polarizability: 62.024307 Å^3
• Polar Surface Area: 319.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >320°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN3465
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/25-50/53
• Safety Statements: 20/21-28-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H331-H400-H410
• GHS Precautionary statements: P261-P301+P310-P321-P304+P340-P405-P501A

Product Information

• Purity: 97%