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2,7-Naphthalenedisulfonicacid, 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy- (1914-99-4)

Identification
Name:2,7-Naphthalenedisulfonicacid, 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-
Synonyms:2,7-Naphthalenedisulfonicacid, 3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxy- (7CI,8CI,9CI);Chlorophosphonazo III;Chlorphosphonazo III;Dichlorophosphonazo III;
CAS:1914-99-4
EINECS: 217-628-8
Molecular Formula: C22H16Cl2N4O14P2S2
Molecular Weight: 757.36
InChI: InChI=1/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)/b27-25+,28-26+
Molecular Structure: (C22H16Cl2N4O14P2S2) 2,7-Naphthalenedisulfonicacid, 3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxy- (7CI,8CI,9CI)...
Properties
Density:2.08 g/cm3
Refractive index:1.811
Specification:

The Chlorophosphonazo III, with the CAS registry number 1914-99-4, is also known as 2,7-Naphthalenedisulfonicacid,3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-di and 3,6-Bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxynaphthalene-2,7-disulphonic acid. The EINECS registry number of Chlorophosphonazo III is 217-628-8. This chemical's molecular formula is C22H16Cl2N4O14P2S2 and molecular weight is 757.36. What's more, both its IUPAC name and systematic name are the same which is called (3E,6E)-3,6-Bis[(4-chloro-2-phosphonophenyl)hydrazinylidene]-4,5-dioxonaphthalene-2,7-disulfonic acid.

Physical properties about this chemical are: (1) # of Rule of 5 Violations: 3; (2) ACD/BCF (pH 5.5): 1; (3) ACD/BCF (pH 7.4): 1; (4) ACD/KOC (pH 5.5): 1; (5) ACD/KOC (pH 7.4): 1; (6) #H bond acceptors: 18; (7) #H bond donors: 8; (8) #Freely Rotating Bonds: 10; (9) Polar Surface Area: 350.08 Å2; (10) Index of Refraction: 1.811; (11) Molar Refractivity: 156.9 cm3; (12) Molar Volume: 363.2 cm3; (13) Surface Tension: 113.1 dyne/cm; (14) Density: 2.08 g/cm3.

When you are using this chemical, you should be very careful and please remember do not breathe dust. Besides, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc4cc(c(/N=N/c3c(cc2cc(c(/N=N/c1ccc(Cl)cc1P(O)(O)=O)c(O)c2c3O)S(O)(=O)=O)S(O)(=O)=O)cc4)P(O)(O)=O
(2) InChI: InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,25-26H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)/b27-19-,28-20-
(3) InChIKey: HOJRJCAEZDCDRS-RSSRHXQMSA-N

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