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| CAS No.: | 6522-74-3 |
|---|---|
| Name: | Reactive Orange 1 |
| Molecular Structure: | |
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| Formula: | C19H12Cl2N6O7S2 |
| Molecular Weight: | 571.378 |
| Synonyms: | 1-Naphthol-3-sulfonicacid, 6-[(4,6-dichloro-s-triazin-2-yl)amino]-2-(o-sulfophenylazo)- (6CI);2-Naphthalenesulfonic acid,7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)azo]-(9CI);2-Naphthalenesulfonic acid,7-[(4,6-dichloro-s-triazin-2-yl)amino]-4-hydroxy-3-[(o-sulfophenyl)azo]- (7CI);C.I. Reactive Orange 1 (8CI); |
| EINECS: | 229-412-0 |
| Density: | 1.88 g/cm3 |
| PSA: | 221.15000 |
| LogP: | 6.92420 |
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- Total:28 Page 1 of 1 1
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Specification
The CAS register number of 2-Naphthalenesulfonicacid,7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]- is 6522-74-3. It also can be called as 1-Naphthol-3-sulfonicacid, 6-[(4,6-dichloro-s-triazin-2-yl)amino]-2-(o-sulfophenylazo)- (6CI) and the systematic name about this chemical is 7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-(2-sulfophenyl)azo-naphthalene-2-sulfonic acid. The molecular formula about this chemical is C19H12Cl2N6O7S2 and the molecular weight is 571.37058.
Physical properties about 2-Naphthalenesulfonicacid,7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]- are: (1)# of Rule of 5 Violations: 2; (2)#H bond acceptors: 13; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 6; (5)Polar Surface Area: 221.15 Å2; (6)Index of Refraction: 1.798; (7)Molar Refractivity: 129.5 cm3; (8)Molar Volume: 303.2 cm3; (9)Polarizability: 51.33x10-24cm3; (10)Surface Tension: 86.3 dyne/cm; (11)Density: 1.88 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc4nc(Nc2cc3cc(c(N=Nc1ccccc1S(O)(=O)=O)c(O)c3cc2)S(O)(=O)=O)nc(Cl)n4
(2)InChI: InChI=1/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
(3)InChIKey: PXAHDGWGMUDBSR-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
(5)Std. InChIKey: PXAHDGWGMUDBSR-UHFFFAOYSA-N