4-クロロ-3,5-ジニト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

https://huagongshe.com/ja/chemical/9809

識別子と物理属性

CAS No.	393-75-9
分子式	C7H2ClF3N2O4
平均分子量	270.55 g/mol
単同位体質量	269.9655187 g/mol
SMILES	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey	HFHAVERNVFNSHL-UHFFFAOYSA-N
PubChem CID	9809
ChEMBL	CHEMBL144530
EC No.	206-889-3
DTXSID	DTXSID8024781
現地名	4-クロロ-3,5-ジニトロベンゾトリフルオリド

化学・物理的性質

XLogP	2.5
極性表面積	91.6
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
引火点	126 °C126°C
融点	133 to 136 °F (NTP, 1992)50-55 °C (lit.)
蒸気圧	0.000134 [mmHg]
Physical Description	4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)Other SolidDry PowderYellow solid[CAMEO] Yellow crystalline solid[MSDSonline]
沸点	>250°C
密度	1.6
貯蔵条件	Sealed in dry,Room Temperature
溶解度	水：不溶水に不溶。
外観・状態	powder to crystal
色	Light yellow to Yellow to Orange
BRN	1220937
ヘンリー定数	1.8×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
安定性	安定。強力な酸化剤とは相容れない。
InChI	1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKey	HFHAVERNVFNSHL-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(F)(F)F
LogP（分配係数）	2.5
CAS データベース	393-75-9(CAS DataBase Reference)
NISTの化学物質情報	Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-(393-75-9)
EPAの化学物質情報	4-Chloro-3,5-dinitrobenzotrifluoride (393-75-9)

化学的特性

yellow crystalline powder

安全性と法規制

GHS 分類	DangerH302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H310 (77.3%): Fatal in contact with skin [Danger Acute toxicity, dermal]H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (22%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (22%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (46.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (41.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (64.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
規制情報	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)Status: Active Update: 26-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7225Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108

GHS 分類

DangerH302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H310 (77.3%): Fatal in contact with skin [Danger Acute toxicity, dermal]H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (22%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (22%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (46.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (41.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (64.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

規制情報

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)Status: Active Update: 26-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7225Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108

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.