1,3,5-トリクロロ-2,4,6-トリニトロベンゼン

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

HCID 17518CAS 2631-68-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: LZMONXBJUOXABQ-UHFFFAOYSA-N
分子式: C6Cl3N3O6
平均分子量: 316.4 g/mol
単同位体質量: 314.88526776

名称と識別子

優先名称: 1,3,5-Trichloro-2,4,6-trinitrobenzene
IUPAC: 1,3,5-trichloro-2,4,6-trinitrobenzene
現地名: 1,3,5-トリクロロ-2,4,6-トリニトロベンゼン
英語名: 1,3,5-trichlorotrinitrobenzene
分子式: C6Cl3N3O6
分子量: 316.4397

名称と別名

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

名称をさらに表示

1,3,5-トリクロロ-2,4,6-トリニトロベンゼンブルボサン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.6
極性表面積: 137 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 0
重原子数: 18
形式電荷: 0
複雑度: 303

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.00000022 [mmHg]

Physical DescriptionWet Solid

物理化学的性質

融点: 193 °C · 193 °C
沸点: 319.45 °C · 319.45°C (rough estimate)
比重(密度): 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の化学物質情報: 1 · 1,3,5-Trichloro-2,4,6-trinitrobenzene (2631-68-7)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

毒性情報

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

安全データ

tsca: TSCA listed
毒性: LCLo ihl-rat: 684 mg/m3/1H NTIS** UCRL-13701

化学と産業

用途と製造

U.S. Production2023: <50,000 lb

Industry UsesEnergy Releasers (explosives, motive propellant)

General Manufacturing Information · 2 件

Explosives Manufacturing

Benzene, 1,3,5-trichloro-2,4,6-trinitro-: ACTIVE

上流・下流製品情報

下流製品

1,2,3,4,5,6-Benzenehexamine-3HCl

サプライヤー12 社

陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

SelectLab Chemicals GmbH+49-(0)2383-919350 · [email protected]

湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]

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