Phenol, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-6-(1,1-dimethylethyl)-4-methyl-

HCID 89771CAS 22617-04-5

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Basic information

Standard SMILES: Cc1cc(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIKey: VCXHQNDCECCAOQ-UHFFFAOYSA-N
Molecular formula: C17H18ClN3O3
Average molar mass: 347.8 g/mol
Monoisotopic mass: 347.10366912

Names & identifiers

Preferred name: Phenol, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-6-(1,1-dimethylethyl)-4-methyl-
IUPAC: 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-methylphenol
English name: 6-tert-Butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol
Molecular formula: C17H18ClN3O3
Molecular weight: 347.8

Names & synonyms

Phenol, 2-(2-(4-chloro-2-nitrophenyl)diazenyl)-6-(1,1-dimethylethyl)-4-methyl-Phenol, 2-[2-(4-chloro-2-nitrophenyl)diazenyl]-6-(1,1-dimethylethyl)-4-methyl-RefChem:86078822617-04-5Phenol, 2-[(4-chloro-2-nitrophenyl)azo]-6-(1,1-dimethylethyl)-4-methyl-6-tert-butyl-4-methyl-2-[(4-chloro-2-nitrophenyl)azo]phenol2-tert-Butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-methylphenol2-tert-Butyl-6-((4-chloro-2-nitrophenyl)azo)-p-cresol6249282EKV6-tert-Butyl-2-((4-chloro-2-nitrophenyl)azo)-p-cresol6-tert-Butyl-4-methyl-2-((4-chloro-2-nitrophenyl)azo)phenolPhenol, 2-((4-chloro-2-nitrophenyl)azo)-6-(1,1-dimethylethyl)-4-methyl-

Show more names

6-tert-butyl-2-[(4-chloro-2-nitrophenyl)azo]-p-cresol2'-Nitro-4'-chloro-2-hydroxy-3-tert-butyl-5-methylazobenzene6-(4-Chloro-2-nitrophenylazo)-4-methyl-2-(1,1-dimethylethyl)phenol

Phenol,2-[2-(4-chloro-2-nitrophenyl)diazenyl]-6-(1,1-dimethylethyl)-4-methyl-2-(tert-Butyl)-6-((4-chloro-2-nitrophenyl)diazenyl)-4-methylphenolEINECS 245-126-9UNII-6249282EKVSCHEMBL7759721SCHEMBL7759727DTXSID6066814SCHEMBL28966479

Database identifiers

CAS: 22617-04-5
PubChem CID: 89771
DTXSID: DTXSID6066814
UNII: 6249282EKV
EC Number: 245-126-9
Nikkaji: J30.334H

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 90.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 475

Physicochemical properties

Melting point: 173 · 173-176 °C
Boiling point: 498.7 · 498.7±45.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
pka: 9.68 · 9.68±0.48(Predicted)
FDA UNII: 6249282 EKV · 6249282EKV
EPA Substance Registry System: 2 · Phenol, 2-[(4-chloro-2-nitrophenyl)azo]-6-(1,1-dimethylethyl)-4-methyl- (22617-04-5)
TSCA: TSCA listed