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| CAS No.: | 4569-88-4 |
|---|---|
| Name: | INDOINE BLUE |
| Molecular Structure: | |
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| Formula: | C30H24 N5 O . Cl |
| Molecular Weight: | 506.04 |
| Synonyms: | 3-Amino-7-[(2-hydroxy-1-naphthyl)azo]-2,8-dimethyl-5-phenylphenaziniumchloride (7CI); C.I. Basic Blue 16 (8CI); Janus Blue (6CI); Phenazinium,3-amino-7-[(2-hydroxy-1-naphthalenyl)azo]-2,8-dimethyl-5-phenyl-, chloride(9CI); 3-Amino-2,8-dimethyl-7-(2-hydroxy-1-naphthylazo)-5-phenylphenaziniumchloride; Basic Blue 16; C.I. 12210; Indazol Blue R; Indoine Blue; Indoine Blue3B; Indoine Blue R |
| EINECS: | 224-951-8 |
| Density: | g/cm3 |
| Melting Point: | 39 °C |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Appearance: | brown to black crystalline powder |
| Hazard Symbols: | A poison. |
| Safety: | A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and Cl−. |
| PSA: | 87.74000 |
| LogP: | 4.72310 |
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- Total:28 Page 1 of 1 1
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Chemistry
Molecular Structure of C.I. Basic Blue 16 (CAS NO. 4569-88-4):
EINECS: 224-951-8
IUPAC Name: (1Z)-1-[(8-Amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)hydrazinylidene]naphthalen-2-one chloride
Molecular Formula: C30H24ClN5O
Molecular Weight: 505.997460 g/mol
H-Bond Donor: 2
H-Bond Acceptor: 6
Freely Rotating Bonds: 4
Canonical SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)NN=C4C(=O)C=CC5=CC=CC=C54)C6=CC=CC=C6.[Cl-]
Isomeric SMILES: CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N/N=C/4\C(=O)C=CC5=CC=CC=C54)C6=CC=CC=C6.[Cl-]
InChI: InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H
InChIKey: SCMDRBZEIUMBBQ-UHFFFAOYSA-N
Polar Surface Area: 52.68 Å2
Toxicity Data With Reference
| 1. | ivn-mus LD50:56 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#04908 . |
Safety Profile
Safety Information of C.I. Basic Blue 16 (CAS NO. 4569-88-4):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes
WGK Germany: 3
RTECS: SG1608000
A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx and Cl−.
Specification
C.I. Basic Blue 16 with cas registry number of 4569-88-4 is also called for 3-Amino-2,8-dimethyl-7-(2-hydroxy-1-naphthylazo)-5-phenylphenazinium chloride ; 3-Amino-7-((2-hydroxy-1-naphthyl)azo)-2,8-dimethyl-5-phenylphenazinium chloride ; Phenazinium, 3-amino-2,8-dimethyl-7-(2-hydroxy-1-naphthylazo)-5-phenyl-, chloride ; C.I. 12210 ; C.I. Basic Blue 16 ; Indazol Blue R ; Indoine Blue ; Indoine Blue 3B ; Indoine Blue R ; Janus Blue . It is odorless brown-black crystalline powder, often used as a stain. When heated to decomposition, it yields hydrogen chloride , nitrogen oxides , carbon monoxide , carbon dioxide .