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Disperse Blue 79:1 CAS NO.75497-74-4
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- Disperse Blue 79:1
- Disperse Blue 79:1
- Disperse Blue 79:1
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- ProName: Disperse Blue 79:1
- CasNo: 75497-74-4
- Application: Molecule structure of Disperse Blue 79...
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Molecule structure of Disperse Blue 79:1 (CAS NO.75497-74-4):
IUPAC Name: 2-[5-Acetamido-N-(2-acetyloxyethyl)-4-(2-bromo-4,6-dinitrophenyl)diazenyl-2-methoxyanilino]ethyl acetate
Molecular Weight: 625.3828 g/mol
Molecular Formula: C23H25BrN6O10
Density: 1.55 g/cm3
Melting Point: 149-151 °C
Boiling Point: 796.7 °C at 760 mmHg
Flash Point: 435.6 °C
Index of Refraction: 1.622
Molar Refractivity: 141.42 cm3
Molar Volume: 401.1 cm3
Surface Tension: 57.6 dyne/cm
Enthalpy of Vaporization: 115.86 kJ/mol
Vapour Pressure: 2.19E-25 mmHg at 25 °C
XLogP3-AA: 3.1
H-Bond Donor: 1
H-Bond Acceptor: 13
Rotatable Bond Count: 13
Tautomer Count: 4
Exact Mass: 624.081554
MonoIsotopic Mass: 624.081554
Topological Polar Surface Area: 205
Heavy Atom Count: 40
Canonical SMILES: CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CCOC(=O)C
InChI: InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChIKey: JSRUDOBCTLPTFO-UHFFFAOYSA-N
EINECS: 222-813-1
Product Categories: Organics
Details
Molecule structure of Disperse Blue 79:1 (CAS NO.75497-74-4):
IUPAC Name: 2-[5-Acetamido-N-(2-acetyloxyethyl)-4-(2-bromo-4,6-dinitrophenyl)diazenyl-2-methoxyanilino]ethyl acetate
Molecular Weight: 625.3828 g/mol
Molecular Formula: C23H25BrN6O10
Density: 1.55 g/cm3
Melting Point: 149-151 °C
Boiling Point: 796.7 °C at 760 mmHg
Flash Point: 435.6 °C
Index of Refraction: 1.622
Molar Refractivity: 141.42 cm3
Molar Volume: 401.1 cm3
Surface Tension: 57.6 dyne/cm
Enthalpy of Vaporization: 115.86 kJ/mol
Vapour Pressure: 2.19E-25 mmHg at 25 °C
XLogP3-AA: 3.1
H-Bond Donor: 1
H-Bond Acceptor: 13
Rotatable Bond Count: 13
Tautomer Count: 4
Exact Mass: 624.081554
MonoIsotopic Mass: 624.081554
Topological Polar Surface Area: 205
Heavy Atom Count: 40
Canonical SMILES: CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CCOC(=O)C
InChI: InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChIKey: JSRUDOBCTLPTFO-UHFFFAOYSA-N
EINECS: 222-813-1
Product Categories: Organics