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51656-57-6

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Basic Information
CAS No.: 51656-57-6
Name: 2-[(2-Nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)phenol
Article Data: 5
Molecular Structure:
Molecular Structure of 51656-57-6 (2-[(2-Nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)phenol)
Formula: C20H25N3O3
Molecular Weight: 355.437
Synonyms: Phenol,2-[(2-nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)- (9CI);Phenol,2-[(o-nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)- (7CI);2-(2-Nitrophenylazo)-4-tert-octylphenol;2-Nitro-2'-hydroxy-5'-tert-octylazobenzene;
EINECS: 257-338-9
Density: 1.12 g/cm3
Boiling Point: 505.7 °C at 760 mmHg
Flash Point: 259.6 °C
PSA: 90.77000
LogP: 6.95280
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Specification

This chemical is called 2-[(2-Nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)phenol, and its IUPAC name is (6Z)-6-[(2-nitrophenyl)hydrazinylidene]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-one. With the molecular formula of C20H25N3O3, its molecular weight is 355.43. The CAS registry number of this chemical is 51656-57-6.

Other characteristics of the 2-[(2-Nitrophenyl)azo]-4-(1,1,3,3-tetramethylbutyl)phenol can be summarised as followings: (1)ACD/LogP: 6.99; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.99; (4)ACD/LogD (pH 7.4): 6.93; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 90.77 Å2; (9)Index of Refraction: 1.561; (10)Molar Refractivity: 102.38 cm3; (11)Molar Volume: 315.8 cm3; (12)Polarizability: 40.58×10-24cm3; (13)Surface Tension: 41 dyne/cm; (14)Density: 1.12 g/cm3; (15)Flash Point: 259.6 °C; (16)Enthalpy of Vaporization: 80.48 kJ/mol; (17)Boiling Point: 505.7 °C at 760 mmHg; (18)Vapour Pressure: 7.53E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Oc2ccc(cc2N=Nc1ccccc1[N+]([O-])=O)C(C)(C)CC(C)(C)C
2.InChI: InChI=1/C20H25N3O3/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26/h6-12,24H,13H2,1-5H3
3.InChIKey: HOWCUYQDKCPWDV-UHFFFAOYAK
4.Std. InChI: InChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-10-11-18(24)16(12-14)22-21-15-8-6-7-9-17(15)23(25)26/h6-12,24H,13H2,1-5H3
5.Std. InChIKey: HOWCUYQDKCPWDV-UHFFFAOYSA-N