3,4-ジクロロベンゾトリフルオリド

3,4-ジクロロベンゾトリフルオリド · 1-(トリフルオロメチル)-3,4-ジクロロベンゼン · 1-トリフルオロメチル-3,4-ジクロロベンゼン · 3,4-ジクロロ-1-(トリフルオロメチル)ベンゼン · 3,4-ジクロロ-1-トリフルオロメチルベンゼン · 1,2-ジクロロ-4-(トリフルオロメチル)ベンゼン · 1,2-ジクロロ-5-(トリフルオロメチル)ベンゼン · 1,2-ジクロロ-4-トリフルオロメチルベンゼン

https://huagongshe.com/ja/chemical/9481

識別子と物理属性

CAS No.	328-84-7
分子式	C7H3Cl2F3
平均分子量	215 g/mol
単同位体質量	213.95639012 g/mol
SMILES	FC(F)(F)c1ccc(Cl)c(Cl)c1
InChIKey	XILPLWOGHPSJBK-UHFFFAOYSA-N
PubChem CID	9481
ChEMBL	CHEMBL3184329
EC No.	206-337-1
DTXSID	DTXSID5027142
現地名	3,4-ジクロロベンゾトリフルオリド

化学・物理的性質

XLogP	4.4
極性表面積	0
水素結合供与体数	0
水素結合受容体数	3
回転可能結合数	0
重原子数	12
形式電荷	0
複雑度	157
物質分類	Other Classes -> Halogenated Monoaromatics
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties	Boiling point
臭い	Aromatic
密度	1.4781.478 g/mL at 25 °C (lit.)
Color/Form	Clear, colorless liquid
溶解度	Soluble in petroleum ether and acetonitrile.クロロホルム（少量）、酢酸エチル（少量）
引火点	[ChemIDplus] 65 °C65 °C (150 °F)
沸点	173-174 °C173-174 °C (lit.)
融点	-13 to -12 °C-13--12 °C (lit.)
蒸気圧	2.36 [mmHg]2.36 mm Hg at 25 °C1.6 mm Hg ( 20 °C)
屈折率	Index of refraction (for sodium D line @ 20 °C) = 1.4750n20/D 1.475(lit.)
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	油
色	無色
比重	1.478
BRN	1950151
ヘンリー定数	3.8×10-4 mol/(m3Pa) at 25℃, HSDB (2015)
InChI	1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey	XILPLWOGHPSJBK-UHFFFAOYSA-N
SMILES	FC(F)(F)c1ccc(Cl)c(Cl)c1
CAS データベース	328-84-7(CAS DataBase Reference)
NISTの化学物質情報	3,4-Dichlorobenzotrifluoride(328-84-7)
EPAの化学物質情報	3,4-Dichlorobenzotrifluoride (328-84-7)

化学的特性

CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 2.8% (5 of 180) of reports.WarningH302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
規制情報	Chemical: Benzene, 1,2-dichloro-4-(trifluoromethyl)-Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27050Benzene, 1,2-dichloro-4-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
輸送ラベル（DOT）	Corrosive
火災危険	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
健康有害性	Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
有害性の概要	May cause skin, eye, nose, and throat irritationA moderate skin and mild eye irritant in rabbitsHistopathological observations in oral study with rats include hemorrhagic lungs and darkened liver[HSDB] Has irritating and narcotic effects in high concentrations[CAMEO] Causes lacrimation, somnolence, and dyspnea in lethal concentration studies of rats[RTECS]
反応性グループ	Fluorinated Organic Compounds
Special Reports	ITC/USEPAInformation Review #346 (Draft) 3,4-Dichlorobenzotrifluoride (1983)
TSCA 要件	Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 3,4-Dichlorobenzotrifluoride is included on this list.

用途

有機合成原料。

用途

医薬?農薬?染料中間体

使用

3,4-Dichlorobenzotrifluoride has been used in the preparation of:3,4-difluorobenzotrifluoride by a KF exchange reaction2-chloro-4-trifluoromethylphenyl 4-nitrophenylether (RH-2512), potential diphenyl ether herbicide

一般的な説明

A colorless liquid. Flash point below 141°F. Irritating and narcotic in high concentrations. Used as a solvent and for making other chemicals and dyes. Density about 8.9 lb / gal.