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Benzenesulfonic acid,4-[2-[4-(phenylamino)phenyl]diazenyl]-, sodium salt (1:1) (554-73-4)

Identification
Name:Benzenesulfonic acid,4-[2-[4-(phenylamino)phenyl]diazenyl]-, sodium salt (1:1)
Synonyms:Benzenesulfonicacid, 4-[[4-(phenylamino)phenyl]azo]-, monosodium salt (9CI);Benzenesulfonicacid, p-(p-anilinophenylazo)-, sodium salt (6CI);C.I. Acid Orange 5 (7CI);C.I. Acid Orange 5, monosodium salt (8CI);Acid Orange 5;Acid Orange IV;AcidYellow D;Aniline Yellow;C.I. 13080;Diphenylamine Orange;Hispacid Orange IV;Orange GS;Orange IV;Orange N;Solar Orange IV;Tertracid Orange IV;Tropaeolin OO;Tropeolin OO;
CAS:554-73-4
EINECS: 209-071-4
Molecular Formula: C18H14N3NaO3S
Molecular Weight: 375.37683
InChI: InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1
Molecular Structure: (C18H14N3NaO3S) Benzenesulfonicacid, 4-[[4-(phenylamino)phenyl]azo]-, monosodium salt (9CI);Benzenesulfonicacid, p-(...
Properties
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Stability:Stable. Incompatible with strong oxidizing agents.
Water Solubility:Sol in water
Solubility:Sol in water
Appearance:Orange-yellow scales or yellow powder
Specification:

The Orange IV with cas registry number of 554-73-4, belongs to the following product categories: (1)Indicator (pH); (2)pH Indicators; (3)Analytical Chemistry. Its systematic name is sodium 4-{(E)-[4-(phenylamino)phenyl]diazenyl}benzenesulfonate.Its other registry number is 1342-34-3.

Physical properties about this chemical are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 90.71 Å2.

When you are using this chemical, please be cautious about it as the following:
The Orange IV irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. This chemical seriously damage to the eyes. If contact with eyes, rinse immediately with plenty of water and seek medical advice. 
Besides this, Orange IV is also harmful by inhalation and if swallowed.

You can still convert the following datas into molecular structure: 
(1)SMILES:[Na+].[O-]S(=O)(=O)c3ccc(/N=N/c2ccc(Nc1ccccc1)cc2)cc3;
(2)InChI:InChI=1/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;;
(3)InChIKey:MLVYOYVMOZFHIU-LGLICYIRBD;
(4)Std. InChI:InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;;
(5)Std. InChIKey:MLVYOYVMOZFHIU-ANVLNOONSA-M

Flash Point: °C
Storage Temperature: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Usage:Used as a indicator.
Safety Data
Hazard Symbols Xn:Harmful
 

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