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52184-29-9

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Basic Information
CAS No.: 52184-29-9
Name: 4,6-Di(tert-butyl)-2-[(4-chloro-2-nitrophenyl)azo]phenol
Article Data: 2
Molecular Structure:
Molecular Structure of 52184-29-9 (4,6-Di(tert-butyl)-2-[(4-chloro-2-nitrophenyl)azo]phenol)
Formula: C20H24ClN3O3
Molecular Weight: 389.882
Synonyms: Phenol,2-[(4-chloro-2-nitrophenyl)azo]-4,6-bis(1,1-dimethylethyl)- (9CI);
EINECS: 257-717-9
Density: 1.202 g/cm3
Boiling Point: 487.533 °C at 760 mmHg
Flash Point: 248.652 °C
PSA: 90.77000
LogP: 7.48740
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Specification

The CAS register number of 4,6-Di(tert-butyl)-2-[(4-chloro-2-nitrophenyl)azo]phenol is 52184-29-9. It also can be called as Phenol,2-[2-(4-chloro-2-nitrophenyl)diazenyl]-4,6-bis(1,1-dimethylethyl)- and the IUPAC name about this chemical is (6E)-2,4-ditert-butyl-6-[(4-chloro-2-nitrophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-one. The molecular formula about this chemical is C20H24ClN3O3 and the molecular weight is 389.88.

Physical properties about 4,6-Di(tert-butyl)-2-[(4-chloro-2-nitrophenyl)azo]phenol are: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 55092; (6)ACD/BCF (pH 7.4): 54449; (7)ACD/KOC (pH 5.5): 86145; (8)ACD/KOC (pH 7.4): 85140; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.28Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 106.797 cm3; (15)Molar Volume: 324.309 cm3; (16)Polarizability: 42.338x10-24cm3; (17)Surface Tension: 41.096 dyne/cm; (18)Enthalpy of Vaporization: 75.346 kJ/mol; (19)Boiling Point: 487.533 °C at 760 mmHg.

Uses of 4,6-Di(tert-butyl)-2-[(4-chloro-2-nitrophenyl)azo]phenol: it can be used to produce 2,4-di-tert-butyl-6-(5-chloro-benzotriazol-2-yl)-phenol of 85 - 90 ℃. This reaction is a kind of Bromination. It will need reagent NaOH, thiourea dioxide and solvent ethanol with reaction time of 1 hours. The yield is about 80%.

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(C)(C)C
(2)InChI: InChI=1/C20H24ClN3O3/c1-19(2,3)12-9-14(20(4,5)6)18(25)16(10-12)23-22-15-8-7-13(21)11-17(15)24(26)27/h7-11,22H,1-6H3/b23-16+
(3)InChIKey: QQHVAIWBVCXLIY-XQNSMLJCBS
(4)Std. InChI: InChI=1S/C20H24ClN3O3/c1-19(2,3)12-9-14(20(4,5)6)18(25)16(10-12)23-22-15-8-7-13(21)11-17(15)24(26)27/h7-11,22H,1-6H3/b23-16+
(5)Std. InChIKey: QQHVAIWBVCXLIY-XQNSMLJCSA-N