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| CAS No.: | 68391-30-0 |
|---|---|
| Name: | BASIC RED 76 |
| Molecular Structure: | |
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| Formula: | C20H22ClN3O2 |
| Molecular Weight: | 371.86 |
| Synonyms: | 2-Naphthalenaminium,7-hydroxy-8-[(2-methoxyphenyl)azo]-N,N,N-trimethyl-, chloride (9CI);ArianorMadder Red;Basic Red 76;8-(2'-Methoxyphenylazo)-7-hydroxy-2-naphthyltrimethylammonium chloride;C.I. Basic Red 76;(7-Hydroxy-8-((2-methoxyphenyl)azo)-2-naphthyl)trimethylammonium chloride;7-Hydroxy-8-[(E)-(2-methoxyphenyl)diazenyl]-N,N,N-trimethyl-2-naphthalenaminium chloride;2-Naphthalenaminium, 7-hydroxy-8-[2-(2-methoxyphenyl)diazenyl]-N,N,N-trimethyl-, chloride (1:1);[(8E)-8-[(2-methoxyphenyl)hydrazinylidene]-7-oxonaphthalen-2-yl]-; |
| EINECS: | 269-941-4 |
| Density: | 0.18[at 20℃] |
| Boiling Point: | 641.93℃[at 101 325 Pa] |
| Solubility: | 159.2mg/L at 25℃ |
| PSA: | 54.18000 |
| LogP: | 2.17010 |
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Specification
The 2-Naphthalenaminium,7-hydroxy-8-[2-(2-methoxyphenyl)diazenyl]-N,N,N-trimethyl-, chloride (1:1), with the CAS registry number 68391-30-0, is also known as 8-(2'-Methoxyphenylazo)-7-hydroxy-2-naphthyltrimethylammonium chloride. Its EINECS number is 269-941-4. This chemical's molecular formula is C20H22ClN3O2 and formula weight is 371.86. What's more, its IUPAC name is [(8E)-8-[(2-methoxyphenyl)hydrazinylidene]-7-oxonaphthalen-2-yl]-trimethylazanium chloride.
Physical properties of 2-Naphthalenaminium,7-hydroxy-8-[2-(2-methoxyphenyl)diazenyl]-N,N,N-trimethyl-, chloride (1:1) are: (1)ACD/LogP: -0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.24; (8)ACD/KOC (pH 7.4): 18.83; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 41.9 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=O)C2=NNC3=CC=CC=C3OC.[Cl-]
(2)Isomeric SMILES: C[N+](C)(C)C1=CC\2=C(C=C1)C=CC(=O)/C2=N/NC3=CC=CC=C3OC.[Cl-]
(3)InChI: InChI=1S/C20H21N3O2.ClH/c1-23(2,3)15-11-9-14-10-12-18(24)20(16(14)13-15)22-21-17-7-5-6-8-19(17)25-4;/h5-13H,1-4H3;1H
(4)InChIKey: HSWXSHNPRUMJKI-UHFFFAOYSA-N