4-Nitrobrenzcatechin

4-Nitrocatechol

HCID 3505109
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Grundinformationen

CAS
3316-09-4
Standard-SMILES
O=[N+]([O-])c1ccc(O)c(O)c1
InChIKey
XJNPNXSISMKQEX-UHFFFAOYSA-N
Summenformel
C6H5NO4
Durchschnittliche Molmasse
155,11 g/mol
Monoisotopische Masse
155,02185764

Überblick

4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a member of catechols and a C-nitro compound. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.

Namen und Bezeichner

Bevorzugter Name
4-Nitrocatechol
IUPAC
4-nitrobenzene-1,2-diol
Lokaler Name
4-Nitrobrenzcatechin
Englischer Name
4-Nitrocatechol
Summenformel
C6H5NO4
Molmasse
155.11

Namen und Synonyme

4-nitrocatechol3316-09-44-nitrobenzene-1,2-diolSW60NG75ENNSC-80651CHEBI:16318DTXSID10186804RefChem:525951DTXCID10109295222-009-04-NITROPYROCATECHOL1,2-Dihydroxy-4-nitrobenzene
Weitere Namen anzeigen
3,4-DIHYDROXYNITROBENZENENITROCATECHOL4-Nitrocatechol>4-NITRO CATECHOL GR4-Nitropyrocatechin
4-Nitro-1,2-benzenediol1,2-Benzenediol, 4-nitro-p-NitrocatecholMFCD000072423,4-Dihydroxy-1-nitrobenzene4-nitro 1,2-benzenediolNSC80651NSC 80651

Datenbank-Bezeichner

CAS
3316-09-4
PubChem CID
3505109
DTXSID
DTXSID10186804
ChEMBL
CHEMBL42423
ChEBI
CHEBI:16318
UNII
SW60NG75EN
EC Number
222-009-0
Nikkaji
J205.396I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
86,3 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
0
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 2 Einträge

1.66

1.66

Melting Point · 2 Einträge

174-176 °C

174 - 176 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
173 · 173-177 °C (lit.)
Siedepunkt
278.88 °C · 278.88°C (rough estimate)
Dichte
1.5553 · 1.5553 (rough estimate)
Brechungsindex
1.5423 · 1.5423 (estimate)
storage temp.
Inert atmosphere,Room Temperature
Löslichkeit
Solubility Very slightly soluble in water; soluble in ethanol

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4-Nitrocatechol: HSNO Approval: HSR007141 Approved with controls
Hazard Classes and CategoriesAcute Tox. 4 (11.4%)

Sicherheitsdaten

wgk
3
ridadr
2811
hs_code
29062900
risk_code
36/37/38
hazard_code
Xi
safety_code
26

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites4-nitrocatechol (4NC) is a known human metabolite of 4-Nitrophenol.

Anwendungen

Verwenden4-Nitrocatechol can be used as a catalyst and an antibacterial against intestinal bacteria.

Vor- und nachgelagerte Produkte

Anbieter100 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
西安凯美科新材料有限公司13720451009 13720451009 · [email protected]
上海策嵘生物科技有限公司[email protected]

Ergänzende Hinweise

DefinitionChEBI: A member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol.

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