α-Chlor-3,5-dinitrotoluol

Benzene, 1-(chloromethyl)-3,5-dinitro-

HCID 94673

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Grundinformationen

CAS: 74367-78-5
Standard-SMILES: O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
Summenformel: C7H5ClN2O4
Durchschnittliche Molmasse: 216,58 g/mol
Monoisotopische Masse: 215,99378432

Namen und Bezeichner

Bevorzugter Name: Benzene, 1-(chloromethyl)-3,5-dinitro-
IUPAC: 1-(chloromethyl)-3,5-dinitrobenzene
Lokaler Name: α-Chlor-3,5-dinitrotoluol
Englischer Name: 3,5-DINITROBENZYL CHLORIDE
Summenformel: C7H5ClN2O4
Molmasse: 216.58

Namen und Synonyme

3,5-Dinitrobenzyl chloride74367-78-5Benzene, 1-(chloromethyl)-3,5-dinitro-CCRIS 3134EINECS 277-841-7Toluene, alpha-chloro-3,5-dinitro-DTXSID8072790RefChem:562384DTXCID30476351-(Chloromethyl)-3,5-dinitrobenzene3,5-dinitrobenzylchlorideMFCD00007234

Weitere Namen anzeigen

α-chloro-3,5-dinitrotolueneALPHA-CHLORO-3,5-DINITROTOLUENE1-(chloromethyl)-3,5-dinitro-benzen2-amino-4-hydroxy-2,4-dimethylpentanoic acid

1-(CHLOROMETHYL)-3,5-DINITRO-BENZENESCHEMBL1316710SMJODKZAFKWUJG-UHFFFAOYSA-1-Chloromethyl-3,5-dinitrobenzene3,5-Dinitrobenzyl chloride, 97%AKOS015889178AKOS016005470AB00862

Datenbank-Bezeichner

CAS: 74367-78-5
PubChem CID: 94673
DTXSID: DTXSID8072790
EC Number: 277-841-7
Nikkaji: J149.984J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 91,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 79 · 79-82 °C (lit.)
Siedepunkt: 373.4 · 373.4±27.0 °C(Predicted)
Dichte: 1.538 · 1.538±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
BRN: 2506587 · 2506587
InChI: 1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(CCl)cc(c1)[N+]([O-])=O
CAS Datenbank: 74367 · 74367-78-5
EPA chemische Informationen: 1 · Benzene, 1-(chloromethyl)-3,5-dinitro- (74367-78-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

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

Sicherheitsdaten

F: 10-19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049090
RTECS-Nr.: CZ0770000
risk_code: 34-36/37
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-(chloromethyl)-3,5-dinitro-: INACTIVE

Anwendungen

Verwenden3,5-Dinitrobenzyl chloride was used in the synthesis of double-spanned double cavity calix[4]arenes and 3,5-dinitrobenzylamines. It also was used in fluorescence flow immunoassay for determination of 4-nitrophenol.