3,4-Dinitrobenzoesure

3,4-Dinitrobenzoic acid

HCID 10709

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Grundinformationen

CAS: 528-45-0
Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N
Summenformel: C7H4N2O6
Durchschnittliche Molmasse: 212,12 g/mol
Monoisotopische Masse: 212,00693585

Namen und Bezeichner

Bevorzugter Name: 3,4-Dinitrobenzoic acid
IUPAC: 3,4-dinitrobenzoic acid
Lokaler Name: 3,4-Dinitrobenzoesure
Englischer Name: 3,4-Dinitrobenzoic acid
Summenformel: C7H4N2O6
Molmasse: 212.12

Namen und Synonyme

3,4-DINITROBENZOIC ACID528-45-0Benzoic acid, 3,4-dinitro-CCRIS 31283,4-Dinitrobenzioc acidUNII-0L3N4T0GPDEINECS 208-433-90L3N4T0GPDNSC 60713BRN 2055333NSC-60713DTXSID1060180

Weitere Namen anzeigen

RARECHEM AL BO 0260LABOTEST-BB LT004554323,4-DinitrobenzoicAcid>Benzoic acid, 3,4-dinitro-3,4-Dinitrobenzoic acid,99%3,4-Dinitrobenzoic acid 99%1-Carboxy-3,4-dinitrobenzene3,4-Dinitrobenzoic acid, 99% 5GR

4-09-00-01242 (Beilstein Handbook Reference)3,4-DINITROBENZOIC ACID [MI]RefChem:91231Benzoic acid, 3,4dinitroDTXCID8041298208-433-9InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11OMVRRHJJQILIJX-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 528-45-0
PubChem CID: 10709
DTXSID: DTXSID1060180
ChEMBL: CHEMBL1882824
UNII: 0L3N4T0GPD
EC Number: 208-433-9
Nikkaji: J134.820E、J886.773I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 129 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 293

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

Vapor Pressure0.00000141 [mmHg]

Physical DescriptionOff-white or yellow crystalline solid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-166 °C
Siedepunkt: 351.93 °C · 351.93°C (rough estimate)
Dichte: 1.7333 · 1.7333 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
pka: 1 · pK1:2.82 (25°C)
Farbe: Light orange to Yellow to Green
Wasserlöslichkeit: 6.7 g/L · 6.7g/L(25 ºC)
Merck: 14 · 14,3275
BRN: 2055333 · 2055333
CAS Datenbank: 528 · 528-45-0(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,4-dinitro- (528-45-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DG9140650
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-37/39

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,4-dinitro-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden3,4-Dinitrobenzoic Acid, is used for the synthesis of more complex compounds such as metabolites of Brimonidine (B677520). It is also a specific substrate of glutathione S-transferase (GST), that can be used for the enzyme imaging and studies. It is an important corrosion inhibitor and is also used in photography.