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69766-79-6

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Basic Information
CAS No.: 69766-79-6
Name: 3-[ethyl[3-methyl-4-[(5-nitrothiazol-2-yl)azo]phenyl]amino]propane-1,2-diol
Molecular Structure:
Molecular Structure of 69766-79-6 (3-[ethyl[3-methyl-4-[(5-nitrothiazol-2-yl)azo]phenyl]amino]propane-1,2-diol)
Formula: C15H19N5O4S
Molecular Weight: 365.413
Synonyms: 1,2-Propanediol,3-[N-ethyl-4-(5-nitro-2-thiazolylazo)-m-toluidino]- (6CI);1,2-Propanediol,3-[ethyl[3-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]amino]- (9CI);C.I.111945;C.I. Disperse Blue 102;Celliton Discharge Blue GFR;Disperse Blue 102;Eastone Blue GFD;Intrasperse Blue GFD;Intrasperse Blue GFD150;Miketon Discharge Blue FG;
EINECS: 274-106-2
Density: 1.43 g/cm3
Boiling Point: 597.4 °C at 760 mmHg
Flash Point: 315.1 °C
PSA: 155.37000
LogP: 3.47780
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  • 3-[ETHYL[3-METHYL-4-[(5-NITROTHIAZOL-2-YL)AZO]PHENYL]AMINO]PROPANE-1,2-DIOL

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Specification

This chemical is called 1,2-Propanediol,3-[ethyl[3-methyl-4-[2-(5-nitro-2-thiazolyl)diazenyl]phenyl]amino]-, and its systematic name is 3-[ethyl-[3-methyl-4-(5-nitrothiazol-2-yl)azo-phenyl]amino]propane-1,2-diol. With the molecular formula of C15H19N5O4S, its molecular weight is 365.41. The CAS registry number of this chemical is 69766-79-6.

Other characteristics of the 1,2-Propanediol,3-[ethyl[3-methyl-4-[2-(5-nitro-2-thiazolyl)diazenyl]phenyl]amino]- can be summarised as followings: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48 ; (5)#H bond acceptors: 9; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 155.37 Å2; (9)Index of Refraction: 1.664; (10)Molar Refractivity: 94.5 cm3; (11)Molar Volume: 254.6 cm3; (12)Polarizability: 37.46×10-24cm3; (13)Surface Tension: 59.9 dyne/cm; (14)Density: 1.43 g/cm3; (15)Flash Point: 315.1 °C; (16)Enthalpy of Vaporization: 93.58 kJ/mol; (17)Boiling Point: 597.4 °C at 760 mmHg; (18)Vapour Pressure: 4.03E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: OCC(O)CN(CC)c2ccc(N=Nc1ncc(s1)[N+]([O-])=O)c(C)c2
2.InChI: InChI=1/C15H19N5O4S/c1-3-19(8-12(22)9-21)11-4-5-13(10(2)6-11)17-18-15-16-7-14(25-15)20(23)24/h4-7,12,21-22H,3,8-9H2,1-2H3
3.InChIKey: COCWIIAFGQLMGS-UHFFFAOYAX