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| CAS No.: | 6539-67-9 |
|---|---|
| Name: | Reactive Yellow 3 |
| Molecular Structure: | |
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| Formula: | C21H17ClN8O7S2 |
| Molecular Weight: | 592.99208 |
| Synonyms: | 1,5-Naphthalenedisulfonicacid, 3-[[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-(9CI);1,5-Naphthalenedisulfonic acid,3-[[2-acetamido-4-[(4-amino-6-chloro-s-triazin-2-yl)amino]phenyl]azo]- (6CI); |
| EINECS: | 229-453-4 |
| Density: | 1.81 g/cm3 |
| PSA: | 256.04000 |
| LogP: | 6.76000 |
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- Total:25 Page 1 of 1 1
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Specification
The CAS register number of 1,5-Naphthalenedisulfonicacid,3-[2-[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]- is . It also can be called as 1,5-Naphthalenedisulfonic acid,3-[[2-acetamido-4-[(4-amino-6-chloro-s-triazin-2-yl)amino]phenyl]azo]- (6CI) and the systematic name about this chemical is 3-[(E)-{2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl}diazenyl]naphthalene-1,5-disulfonic acid. The molecular formula about this chemical is C21H17ClN8O7S2 and the molecular weight is 592.99208.
Physical properties about 1,5-Naphthalenedisulfonicacid,3-[2-[2-(acetylamino)-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]- are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.8; (4)ACD/LogD (pH 7.4): -3.8; (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: 15; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 193.68 Å2; (13)Index of Refraction: 1.794; (14)Molar Refractivity: 138.9 cm3; (15)Molar Volume: 326.5 cm3; (16)Polarizability: 55.06x10-24cm3; (17)Surface Tension: 85.1 dyne/cm; (18)Density: 1.81 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(nc(n1)Nc4cc(NC(=O)C)c(/N=N/c3cc2c(cccc2c(c3)S(=O)(=O)O)S(=O)(=O)O)cc4)N
(2)InChI: InChI=1/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)/b30-29+
(3)InChIKey: ASDREVVGQFYRTH-QVIHXGFCBS
(4)Std. InChI: InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)/b30-29+
(5)Std. InChIKey: ASDREVVGQFYRTH-QVIHXGFCSA-N