3,5-Dinitrobenzoylchlorid

3,5-Dinitrobenzoyl chloride

HCID 7432CAS 99-33-2

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Grundinformationen

Standard-SMILES: O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NNOHXABAQAGKRZ-UHFFFAOYSA-N
Summenformel: C7H3ClN2O5
Durchschnittliche Molmasse: 230,56 g/mol
Monoisotopische Masse: 229,97304888

Namen und Bezeichner

Bevorzugter Name: 3,5-Dinitrobenzoyl chloride
IUPAC: 3,5-dinitrobenzoyl chloride
Lokaler Name: 3,5-Dinitrobenzoylchlorid
Englischer Name: 3,5-Dinitrobenzoyl chloride
Summenformel: C7H3ClN2O5
Molmasse: 230.56

Namen und Synonyme

3,5-Dinitrobenzoyl chloride99-33-2BENZOYL CHLORIDE, 3,5-DINITRO-3,5-Dinitrobenzoic acid chloride5JFA2DVM4DNSC-2697DTXSID2059194RefChem:487071DTXCID0049103202-750-6MFCD000072483,5-Dinitrobenzoylchloride

Weitere Namen anzeigen

DNBC3,5-dinitrobenzoylDinitrobenzoyl chlorid5-Dinitrobenzoyl chloride3,5-dinitrobenoyl chloride3,5-dinitro-benzoylchlorid3,5-Dinitrobenzoicchloride3,4-DINITROBENZOYL CHLORIDE

CCRIS 3137NSC 2697EINECS 202-750-6UNII-5JFA2DVM4DBRN 0990249AI3-088953,5-dinitrobenzoic chlorideBenzoyl chloride,5-dinitro-

Datenbank-Bezeichner

CAS: 99-33-2
PubChem CID: 7432
DTXSID: DTXSID2059194
ChEMBL: CHEMBL2005426
UNII: 5JFA2DVM4D
EC Number: 202-750-6
Nikkaji: J3.992F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 109 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 275

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesDensity

Physical DescriptionSolid; [Merck Index] Light yellow crystals; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-69 °C(lit.)
Siedepunkt: 196 °C11 · 196 °C11 mm Hg(lit.)
Dichte: 1.8836 · 1.8836 (rough estimate)
Dampfdichte: 7.6 · 7.6 (vs air)
Brechungsindex: 1.629 · 1.6290 (estimate)
Flammpunkt: 196 °C/12mm · 196°C/12mm
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Crystals or Crystalline Needles
Farbe: Yellow to beige
Wasserlöslichkeit: Slightly soluble in water.
Merck: 14 · 14,3277
BRN: 990249 · 990249
Stabilität: Stable. Incompatible with strong oxidizing agents, water, moisture, nitrates, combustible material. Refrigerate.
InChI: 1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
InChIKey: NNOHXABAQAGKRZ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(Cl)=O
CAS Datenbank: 99 · 99-33-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoyl chloride, 3,5-dinitro-(99-33-2)
EPA chemische Informationen: 3 · Benzoyl chloride, 3,5-dinitro- (99-33-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzoyl chloride, 3,5-dinitro-

Status: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20684

3,5-Dinitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Highly irritating; [Merck Index] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Targets the liver and kidney; [Sigma-Aldrich MSDS] Reacts violently with water; May explode on heating; [Alfa Aesar MSDS] See Benzoyl chloride and m-Dinitrobenzene.

Hazard Classes and CategoriesSkin Corr. 1B (100%)