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52184-14-2

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Basic Information
CAS No.: 52184-14-2
Name: 2,4-Bis(tert-butyl)-6-[(2-nitrophenyl)azo]phenol
Article Data: 2
Molecular Structure:
Molecular Structure of 52184-14-2 (2,4-Bis(tert-butyl)-6-[(2-nitrophenyl)azo]phenol)
Formula: C20H25N3O3
Molecular Weight: 355.437
Synonyms: Phenol,2,4-bis(1,1-dimethylethyl)-6-[(2-nitrophenyl)azo]- (9CI);2,4-Bis(1,1-dimethylethyl)-6-[(2-nitrophenyl)azo]phenol;2-Nitro-2'-hydroxy-3',5'-di-tert-butylazobenzene;3,5-Di-tert-butyl-2-hydroxy-2'-nitroazobenzene;
EINECS: 257-715-8
Density: 1.12 g/cm3
Melting Point: 143-146 °C
Boiling Point: 482.8 °C at 760 mmHg
Flash Point: 245.8 °C
PSA: 90.77000
LogP: 6.83400
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Specification

The 2,4-Bis(tert-butyl)-6-[(2-nitrophenyl)azo]phenol, with the CAS registry number 52184-14-2, is also known as 2-(2'-Nitrobenzeneazo)-4,6-di(tert-butyl)phenol. Its EINECS registry number is 257-715-8. This chemical's molecular formula is C20H25N3O3 and molecular weight is 355.43. Its IUPAC name is called (6Z)-2,4-ditert-butyl-6-[(2-nitrophenyl)hydrazinylidene]cyclohexa-2,4-dien-1-one.

Physical properties of 2,4-Bis(tert-butyl)-6-[(2-nitrophenyl)azo]phenol: (1)ACD/LogP: 6.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.92; (4)ACD/LogD (pH 7.4): 6.92; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 6; (8)Index of Refraction: 1.562; (9)Molar Refractivity: 102.19 cm3; (10)Molar Volume: 315 cm3; (11)Surface Tension: 40 dyne/cm; (12)Density: 1.12 g/cm3; (13)Flash Point: 245.8 °C; (14)Enthalpy of Vaporization: 77.62 kJ/mol; (15)Boiling Point: 482.8 °C at 760 mmHg; (16)Vapour Pressure: 6.04E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC(=NNC2=CC=CC=C2[N+](=O)[O-])C(=O)C(=C1)C(C)(C)C
(2)Isomeric SMILES: CC(C)(C)C1=C/C(=N/NC2=CC=CC=C2[N+](=O)[O-])/C(=O)C(=C1)C(C)(C)C
(3)InChI: InChI=1S/C20H25N3O3/c1-19(2,3)13-11-14(20(4,5)6)18(24)16(12-13)22-21-15-9-7-8-10-17(15)23(25)26/h7-12,21H,1-6H3/b22-16-
(4)InChIKey: ZJAUKGQHZIUJDP-JWGURIENSA-N