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CAS No.: | 16588-67-3 |
---|---|
Name: | 3-[ethyl[3-methyl-4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile |
Molecular Structure: | |
Formula: | C20H21 N5 O2 S2 |
Molecular Weight: | 427.551 |
Synonyms: | Propanenitrile,3-[ethyl[3-methyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]-(9CI); Propionitrile,3-[N-ethyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]-m-toluidino]- (8CI) |
EINECS: | 240-646-2 |
Density: | 1.32g/cm3 |
Boiling Point: | 695.7°Cat760mmHg |
Flash Point: | 374.5°C |
PSA: | 135.40000 |
LogP: | 6.24438 |
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Molecular Structure of Disperse Red 88 (CAS NO.16588-67-3):
IUPAC Name: 3-[N-Ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Molecular Formula: C20H21N5O2S2
Molecular Weight: 427.54
EINECS: 240-646-2
XLogP3-AA: 4.3
H-Bond Donor: 0
H-Bond Acceptor: 7
Index of Refraction: 1.659
Molar Refractivity: 119.11 cm3
Molar Volume: 322.7 cm3
Surface Tension: 53 dyne/cm
Density: 1.32 g/cm3
Flash Point: 374.5 °C
Enthalpy of Vaporization: 101.89 kJ/mol
Boiling Point: 695.7 °C at 760 mmHg
Vapour Pressure: 3.34E-19 mmHg at 25 °C
Product Categories: Organics
Canonical SMILES: CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C)C
InChI: InChI=1S/C20H21N5O2S2/c1-4-25(11-5-10-21)15-6-8-17(14(2)12-15)23-24-20-22-18-9-7-16(29(3,26)27)13-19(18)28-20/h6-9,12-13H,4-5,11H2,1-3H3
InChIKey: IMWICXCTLULCFP-UHFFFAOYSA-N
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0534338, |
mouse | LD50 | oral | 800mg/kg (800mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0534338, |
rat | LD50 | intraperitoneal | 1600mg/kg (1600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0534338, |
rat | LD50 | oral | 400mg/kg (400mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0534338, |
Disperse Red 88 (CAS NO.16588-67-3), its Synonyms are 3-(Ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino)propanenitrile ; 3-(Ethyl(3-methyl-4-((6-(methylsulphonyl)benzothiazol-2-yl)azo)phenyl)amino)propiononitrile ; Propanenitrile, 3-(ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino)- ; Propanenitrile, 3-(ethyl(3-methyl-4-(2-(6-(methylsulfonyl)-2-benzothiazolyl)diazenyl)phenyl)amino)- ; Propanenitrile,3-[ethyl[3-methyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]-(9CI) ; Propionitrile,3-[N-ethyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]-m-toluidino]- (8CI) .