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22617-04-5

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Basic Information
CAS No.: 22617-04-5
Name: 6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol
Article Data: 4
Molecular Structure:
Molecular Structure of 22617-04-5 (6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol)
Formula: C17H18ClN3O3
Molecular Weight: 347.801
Synonyms: Phenol,2-[(4-chloro-2-nitrophenyl)azo]-6-(1,1-dimethylethyl)-4-methyl- (9CI);p-Cresol, 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)azo]- (8CI);2-Nitro-4-chloro-2'-hydroxy-3'-tert-butyl-5'-methylazobenzene;6-tert-Butyl-2-[(4-chloro-2-nitrophenyl)azo]-p-cresol;
EINECS: 245-126-9
Density: 1.276 g/cm3
Melting Point: 173-176 °C
Boiling Point: 463.369 °C at 760 mmHg
Flash Point: 234.037 °C
PSA: 90.77000
LogP: 6.49830
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Specification

The CAS register number of 6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol is 22617-04-5. It also can be called as 6-tert-Butyl-2-[(4-chloro-2-nitrophenyl)azo]-p-cresol and the IUPAC name about this chemical is (6E)-2-tert-butyl-6-[(4-chloro-2-nitrophenyl)hydrazinylidene]-4-methylcyclohexa-2,4-dien-1-one. The molecular formula about this chemical is C17H18ClN3O3 and the molecular weight is 347.80.

Physical properties about 6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol are: (1)ACD/LogP: 4.95; (2)ACD/LogD (pH 5.5): 5; (3)ACD/LogD (pH 7.4): 5; (4)ACD/BCF (pH 5.5): 6421; (5)ACD/BCF (pH 7.4): 6342; (6)ACD/KOC (pH 5.5): 18495; (7)ACD/KOC (pH 7.4): 18267; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 87.Å2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 92.807 cm3; (14)Molar Volume: 272.486 cm3; (15)Polarizability: 36.792x10-24cm3; (16)Surface Tension: 44.923 dyne/cm; (17)Enthalpy of Vaporization: 72.459 kJ/mol; (18)Boiling Point: 463.369 °C at 760 mmHg.

Uses of 6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol: it can be used to produce 2-tert-butyl-6-(6-chloro-1-oxy-benzotriazol-2-yl)-4-methyl-phenol at heating. This reaction will need reagent glucose, 2N NaOH and solvent ethanol with reaction time of 1 hours. The yield is about 77%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/C(=C\C(=C/C2=N\Nc1ccc(Cl)cc1[N+]([O-])=O)C)C(C)(C)C
(2)InChI: InChI=1/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,19H,1-4H3/b20-14+
(3)InChIKey: LAKVZQNIMYXUCJ-XSFVSMFZBJ
(4)Std. InChI: InChI=1S/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,19H,1-4H3/b20-14+
(5)Std. InChIKey: LAKVZQNIMYXUCJ-XSFVSMFZSA-N