1,3,5-Trichlortrinitrobenzol

1,3,5-Trichloro-2,4,6-trinitrobenzene

HCID 17518CAS 2631-68-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: LZMONXBJUOXABQ-UHFFFAOYSA-N
Summenformel: C6Cl3N3O6
Durchschnittliche Molmasse: 316,4 g/mol
Monoisotopische Masse: 314,88526776

Namen und Bezeichner

Bevorzugter Name: 1,3,5-Trichloro-2,4,6-trinitrobenzene
IUPAC: 1,3,5-trichloro-2,4,6-trinitrobenzene
Lokaler Name: 1,3,5-Trichlortrinitrobenzol
Englischer Name: 1,3,5-trichlorotrinitrobenzene
Summenformel: C6Cl3N3O6
Molmasse: 316.4397

Namen und Synonyme

1,3,5-Trichloro-2,4,6-trinitrobenzeneBulbosan2631-68-7TCTNBsym-TrichlorotrinitrobenzeneTrichloro-1,3,5-trinitrobenzene1,3,5-TrichlorotrinitrobenzeneBenzene, 1,3,5-trichloro-2,4,6-trinitro-EINECS 220-115-1NSC 312457BRN 20632355W43E2LG8X

Weitere Namen anzeigen

Bulbosan, TCTNB, 1,3,5-Trichloro-2,4,6-trinitrobenzene

NSC-3124572,4,6-trinitro-1,3,5-trichlorobenzeneDTXSID40625654-05-00-00758 (Beilstein Handbook Reference)TRICHLORO-2,4,6-TRINITROBENZENE, 1,3,5-RefChem:412631symTrichlorotrinitrobenzene1,3,5Trichlorotrinitrobenzene

Datenbank-Bezeichner

CAS: 2631-68-7
PubChem CID: 17518
DTXSID: DTXSID4062565
UNII: 5W43E2LG8X
EC Number: 220-115-1
Nikkaji: J7.638D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 137 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 18
Formalladung: 0
Komplexität: 303

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.00000022 [mmHg]

Physical DescriptionWet Solid

Physikochemische Eigenschaften

Schmelzpunkt: 193 °C · 193 °C
Siedepunkt: 319.45 °C · 319.45°C (rough estimate)
Dichte: 1.9924 · 1.9924 (estimate)
InChI: InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
InChIKey: LZMONXBJUOXABQ-UHFFFAOYSA-N
SMILES: C1(Cl)=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1[N+]([O-])=O
EPA chemische Informationen: 1 · 1,3,5-Trichloro-2,4,6-trinitrobenzene (2631-68-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Benzene, 1,3,5-trichloro-2,4,6-trinitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3,5-trichloro-2,4,6-trinitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 10-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34156

Hazards SummaryA mild skin and severe eye irritant; Causes other somnolence and dyspnea in inhalation lethal-concentration studies of rats; [RTECS] See 1,3,5-Trinitrobenzene. See Trinitrochlorobenzene.

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)