2,4-Dinitrobenzoesure

2,4-Dinitrobenzoic acid

HCID 11880CAS 610-30-0

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ZIIGSRYPZWDGBT-UHFFFAOYSA-N
Summenformel: C7H4N2O6
Durchschnittliche Molmasse: 212,12 g/mol
Monoisotopische Masse: 212,00693585

Namen und Bezeichner

Bevorzugter Name: 2,4-Dinitrobenzoic acid
IUPAC: 2,4-dinitrobenzoic acid
Lokaler Name: 2,4-Dinitrobenzoesure
Englischer Name: 2,4-DINITROBENZOIC ACID
Summenformel: C7H4N2O6
Molmasse: 212.12

Namen und Synonyme

2,4-DINITROBENZOIC ACID610-30-0Benzoic acid, 2,4-dinitro-L3FBD88RA8NSC-243713DTXSID3060584RefChem:82572DTXCID7042930210-219-5630-196-9MFCD000170062.4-dinitrobenzoic acid

Weitere Namen anzeigen

2,4-Dinitroben2,4-DinitrobenzoicRARECHEM AL BO 14132,4-DINITROBENZOIC ALABOTEST-BB LT00455741Bifeprunox Impurity 663,4-Dinitrobenzonitride

2,4-Dinitropbenzoic acidCCRIS 1766EINECS 210-219-5NSC 243713BRN 0658650NSC243713UNII-L3FBD88RA84-09-00-01239 (Beilstein Handbook Reference)

Datenbank-Bezeichner

CAS: 610-30-0
PubChem CID: 11880
DTXSID: DTXSID3060584
UNII: L3FBD88RA8
EC Number: 210-219-5、630-196-9
Nikkaji: J1.262.244I、J134.823J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
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

SpringerMaterials PropertiesDensity

Ionization Efficiency · 6 Einträge

Negative

0.07

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physikochemische Eigenschaften

Schmelzpunkt: 176 · 176-180 °C (lit.)
Siedepunkt: 351.93 °C · 351.93°C (rough estimate)
Dichte: 1.688 · 1.688
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 50 mg/mL, · dioxane: 50 mg/mL, clear
pka: 1.43 · 1.43(at 25℃)
Aggregatzustand: solid
Wasserlöslichkeit: 18.2 g/L · 18.2g/L(25 ºC)
BRN: 658650 · 658650
InChI: InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKey: ZIIGSRYPZWDGBT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
CAS Datenbank: 610 · 610-30-0(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2,4-dinitro- (610-30-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
RTECS-Nr.: DG9140500
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,4-dinitro-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden2,4-Dinitrobenzoic acid was used in the spectrophotometric determination of diazepam in pure samples and in its pharmaceutical preparations. It was employed as chromophore probe for analysis of perfluorinated carboxylic acids in water by capillary zone electrophoresis. It can be used to produce 2,4-dinitro-benzoyl chloride.