4-クロロ-3,5-ジニトロベンゾトリフルオリド
4-Chloro-3,5-dinitrobenzotrifluoride
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基本情報
- CAS
393-75-9- 標準SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl- InChIKey
HFHAVERNVFNSHL-UHFFFAOYSA-N- 分子式
- C7H2ClF3N2O4
- 平均分子量
- 270.55 g/mol
- 単同位体質量
- 269.9655187
概要
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Chloro-3,5-dinitrobenzotrifluoride
- IUPAC
- 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
- 現地名
- 4-クロロ-3,5-ジニトロベンゾトリフルオリド
- 英語名
- 1,3-Dinitro-2-chloro-5-trifluoromethylbenzene
- 分子式
- C7H2ClF3N2O4
- 分子量
- 270.55
名称と別名
4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE393-75-92-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene3,5-Dinitro-4-chlorobenzotrifluorideBenzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-CHLORALIN1-Chloro-2,6-dinitro-4-(trifluoromethyl)benzene2,6-Dinitro-4-trifluoromethylchlorobenzene4-(Trifluoromethyl)-2,6-dinitrochlorobenzeneDTXSID8024781T97IUB50MN4-Chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene
名称をさらに表示
4-クロロ-3,5-ジニトロベンゾトリフルオリド2-クロロ-5-(トリフルオロメチル)-1,3-ジニトロベンゼン4-クロロ-3,5-ジニトロ-α,α,α-トリフルオロトルエン1-クロロ-2,6-ジニトロ-4-(トリフルオロメチル)ベンゼン1,3-ジニトロ-2-クロロ-5-(トリフルオロメチル)ベンゼン4-クロロ-3,5-ジニトロ-1-(トリフルオロメチル)ベンゼン2-クロロ-5-トリフルオロメチル-1,3-ジニトロベンゼン4-クロロ-3,5-ジニトロ-1-トリフルオロメチルベンゼン1-(トリフルオロメチル)-4-クロロ-3,5-ジニトロベンゼン1-(トリフルオロメチル)4-クロロ-3,5-ジニトロベンゼン2-クロロ-1,3-ジニトロ-5-(トリフルオロメチル)ベンゼンクロラリン3，5ジニトロ4クロロベンゾトリフルオリド4-クロロ-3,5-ジニトロベンゾトリフルオライド 塩化物4-クロロ-3,5-ジニトロベンゾトリフルオライドCDNTDNT-CLCDNT, DNT-Cl4-chloro-3,5-di1,3-Dinitro-2-chloropesticide interMediate
4-Chloro-alpha,alpha,alpha-trifluoro-3,5-dinitrotolueneNSC-88274DTXCID604781Toluene, 4-chloro-alpha,alpha,alpha-trifluoro-3,5-dinitro-RefChem:98414206-889-3Trifluoromethyl-3,5-dinitro-4-chlorobenzeneMFCD00007068
データベース識別子
- CAS
393-75-9- PubChem CID
- 9809
- DTXSID
DTXSID8024781- ChEMBL
CHEMBL144530- UNII
- T97IUB50MN
- EC Number
- 206-889-3
- Nikkaji
- J29.541H
物性
構造計算による物性補完中
- XLogP
- 2.5
- 極性表面積
- 91.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 0
- 重原子数
- 17
- 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
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.5
Flash Point126 °C
Melting Point133 to 136 °F (NTP, 1992)
Vapor Pressure0.000134 [mmHg]
Physical Description
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
Other Solid; Dry Powder
Yellow solid; [CAMEO] Yellow crystalline solid; [MSDSonline]
物理化学的性質
- 融点
- 50 · 50-55 °C (lit.)
- 沸点
- 250 °C · >250°C
- 比重(密度)
- 1.6 · 1.6
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 132 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-
Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- 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)
REACH registered substance: 4-chloro-3,5-dinitro-α,α,α-trifluorotoluene (EC: 206-889-3)
Other Safety InformationIMAP assessments - Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: Human health tier I assessment
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsACUTE/CHRONIC HAZARDS: Very toxic. Flammable. Irritant. Very hazardous decomposition. (NTP, 1992)
Hazards Summary
Causes convulsions, methemoglobinemia, and ataxia in high-dose feeding studies of rats; [RTECS] Emergency treatment: Irritants; [HSDB] An irritant; May be absorbed through skin; Effects in high-dose animal studies include convulsions and methemoglobinemia; [MSDSonline]
化学と産業
用途と製造
Uses
Used as a chemical intermediate for herbicides; [HSDB]
INTERMEDIATE IN SYNTHESIS OF HERBICIDE TRIFLURALIN
CHEM INT FOR HERBICIDES (EG, TREFLAN)
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
2023: <75,000 lb
(1977) No Data
(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Consumption PatternsESSENTIALLY 100% AS A CHEM INT
Industry UsesIntermediate
Methods of ManufacturingREACTION OF P-CHLOROTOLUENE WITH HYDROGEN FLUORIDE TO PRODUCE 4-TRIFLUOROMETHYLCHLOROBENZENE, WHICH IS THEN REACTED WITH NITRIC AND SULFURIC ACIDS
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: ACTIVE
3,5-DINITRO-4-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE (DNCTT) IS INTERMEDIATE IN SYNTHESIS OF THE HERBICIDE TRIFLURALIN.
応用分野
用途有機合成原料。
使用4-Chloro-3,5-dinitrobenzotrifluoride is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.
一般的な説明Yellow crystals.
上流・下流製品情報
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