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85391-57-7

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Basic Information
CAS No.: 85391-57-7
Name: 2-[[4-[(2-bromoallyl)(2-hydroxyethyl)amino]phenyl]azo]-5-nitrobenzonitrile
Molecular Structure:
Molecular Structure of 85391-57-7 (2-[[4-[(2-bromoallyl)(2-hydroxyethyl)amino]phenyl]azo]-5-nitrobenzonitrile)
Formula: C18H16BrN5O3
Molecular Weight: 430.26
Synonyms: Benzonitrile,2-[[4-[(2-bromo-2-propenyl)(2-hydroxyethyl)amino]phenyl]azo]-5-nitro- (9CI);2-((4-((2-Bromoallyl)(2-hydroxyethyl)amino)phenyl)azo)-5-nitrobenzonitrile;2-[[4-[2-bromoprop-2-enyl(2-hydroxyethyl)amino]phenyl]diazenyl]-5-nitrobenzonitrile;
EINECS: 286-812-8
Density: 1.45 g/cm3
Boiling Point: 634.7 °C at 760 mmHg
Flash Point: 337.7 °C
PSA: 117.80000
LogP: 5.11238
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  • 2-[[4-[(2-BROMOALLYL)(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE

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    85391-57-7

    2-[[4-[(2-BROMOALLYL)(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILE

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    2-[[4-[(2-BROMOALLYL)(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-5-NITROBENZONITRILEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Benzonitrile,2-[2-[4-[(2-bromo-2-propen-1-yl)(2-hydroxyethyl)amino]phenyl]diazenyl]-5-nitro-, with the CAS registry number 85391-57-7, is also known as 2-((4-((2-Bromoallyl)(2-hydroxyethyl)amino)phenyl)azo)-5-nitrobenzonitrile. Its EINECS number is 286-812-8. This chemical's molecular formula is C18H16BrN5O3 and molecular weight is 430.26. What's more, its IUPAC name is 2-[[4-[2-bromoprop-2-enyl(2-hydroxyethyl)amino]phenyl]diazenyl]-5-nitrobenzonitrile. 

Physical properties of Benzonitrile,2-[2-[4-[(2-bromo-2-propen-1-yl)(2-hydroxyethyl)amino]phenyl]diazenyl]-5-nitro- are: (1)ACD/LogP: 5.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.74; (4)ACD/LogD (pH 7.4): 5.74; (5)ACD/BCF (pH 5.5): 13500.69; (6)ACD/BCF (pH 7.4): 13501.23; (7)ACD/KOC (pH 5.5): 31484.13; (8)ACD/KOC (pH 7.4): 31485.41; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 106.8 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 106.26 cm3; (15)Molar Volume: 296.5 cm3; (16)Polarizability: 42.12×10-24cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 337.7 °C; (20)Enthalpy of Vaporization: 98.59 kJ/mol; (21)Boiling Point: 634.7 °C at 760 mmHg; (22)Vapour Pressure: 5.56E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=C(CN(CCO)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Br
(2)InChI: InChI=1S/C18H16BrN5O3/c1-13(19)12-23(8-9-25)16-4-2-15(3-5-16)21-22-18-7-6-17(24(26)27)10-14(18)11-20/h2-7,10,25H,1,8-9,12H2
(3)InChIKey: GMDXUESJQCRDNZ-UHFFFAOYSA-N