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

HCID 17518CAS 2631-68-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: LZMONXBJUOXABQ-UHFFFAOYSA-N
Molecular formula: C6Cl3N3O6
Average molar mass: 316.4 g/mol
Monoisotopic mass: 314.88526776

Names & identifiers

Preferred name: 1,3,5-Trichloro-2,4,6-trinitrobenzene
IUPAC: 1,3,5-trichloro-2,4,6-trinitrobenzene
English name: 1,3,5-trichlorotrinitrobenzene
Molecular formula: C6Cl3N3O6
Molecular weight: 316.4397

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 137 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 303

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.00000022 [mmHg]

Physical DescriptionWet Solid

Physicochemical properties

Melting point: 193 °C · 193 °C
Boiling point: 319.45 °C · 319.45°C (rough estimate)
Density: 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
FDA UNII: 5 W43E2LG8X · 5W43E2LG8X
EPA Substance Registry System: 1 · 1,3,5-Trichloro-2,4,6-trinitrobenzene (2631-68-7)
Symbol(GHS): 1 · GHS01,GHS07,GHS09
Signal word: Danger
Hazard statements: 201 · H201-H400-H410-H315
Precautionary statements: 273 · P273-P391-P501-P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362
TSCA: TSCA listed
Toxicity: 684 mg/m3/1H · LCLo ihl-rat: 684 mg/m3/1H NTIS** UCRL-13701
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 2 items

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%)

Toxicology

Toxicity DataLCLo (rat) = 684 mg/m3/1hr

Safety data

tsca: TSCA listed
Toxicity: LCLo ihl-rat: 684 mg/m3/1H NTIS** UCRL-13701
Signal word: Danger
Symbol(GHS): GHS01,GHS07,GHS09
Hazard statements: H201-H400-H410-H315
REACH Registrations: Active
Precautionary statements: P273-P391-P501-P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362