2-クロロベンゾトリフルオリド

1-Chloro-2-(trifluoromethyl)benzene

HCID 6921

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 52181-51-8
標準SMILES: FC(F)(F)c1ccccc1Cl
InChIKey: DGRVQOKCSKDWIH-UHFFFAOYSA-N
分子式: C7H4ClF3
平均分子量: 180.55 g/mol
単同位体質量: 179.9953623

名称と識別子

優先名称: 1-Chloro-2-(trifluoromethyl)benzene
IUPAC: 1-chloro-2-(trifluoromethyl)benzene
現地名: 2-クロロベンゾトリフルオリド
英語名: 2-Chlorobenzotrifluoride
分子式: C7H4ClF3
分子量: 180.55

名称と別名

2-Chlorobenzotrifluoride88-16-41-Chloro-2-(trifluoromethyl)benzeneo-ChlorobenzotrifluorideChlorobenzotrifluoride2-Chloro(trifluoromethyl)benzeneo-(Trifluoromethyl)chlorobenzeneBenzene, 1-chloro-2-(trifluoromethyl)-2-Chloro-alpha,alpha,alpha-trifluorotolueneo-(Trifluoromethyl)phenyl chloride52181-51-8o-Chloro-alpha,alpha,alpha-trifluorotoluene

名称をさらに表示

2-クロロベンゾトリフルオリド2-(トリフルオロメチル)-1-クロロベンゼン1-(トリフルオロメチル)-2-クロロベンゼン2-クロロ-1-トリフルオロメチルベンゼン1-クロロ-2-(トリフルオロメチル)ベンゼンo-クロロベンゾトリフルオリド2-(トリフルオロメチル)フェニルクロリドo-クロロ-α,α,α-トリフルオロトルエンo-クロロベンジリジントリフルオリド2-クロロ-1-(トリフルオロメチル)ベンゼンｏ－クロロベンゾトリフルオライドoクロロベンゾトリフルオリド2-クロロベンゾトリフルオライド2-クロロベンゾトリフルオライド塩化物2-クロロ-α,α,α-トリフルオロトルエン2-Chloro-alpha2-Chlorobenzotrifluo2-Chlorobezotrifluorideo-TrifluoromethylphenylO-CHLOROBENZOTRIFLURIDE2-CHLOROTRIFLUOROTOLUENE

Benzene, chloro(trifluoromethyl)-Chlorotrifluorotoluene(Trifluoromethyl)chlorobenzeneCHLORO(TRIFLUOROMETHYL)BENZENENSC 10307CCRIS 2809DTXSID90247742-(TRIFLUOROMETHYL)CHLOROBENZENE

データベース識別子

CAS: 52181-51-8、88-16-4
PubChem CID: 6921
DTXSID: DTXSID9024774
ChEMBL: CHEMBL1301432
UNII: 0V2SO8M97N
EC Number: 201-805-1
Nikkaji: J61.498J

物性

構造計算による物性

XLogP: 3.5
極性表面積: 0 Å²
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: 11
形式電荷: 0
複雑度: 132

実験および物理化学的性質

Density1.254 @ 30°C

Boiling Point152.2 °C @760 [mm Hg]

Kovats Retention Index883.4；883.4

物理化学的性質

融点: -7.4 °C · -7.4 °C
沸点: 152 °C · 152 °C(lit.)
比重(密度): 1.379 g/mL · 1.379 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.456(lit.)
闪点: 138 °F · 138 °F
貯蔵温度: Flammables area
外見: clear liquid
色: Colorless to Light yellow
比重: 1.379 · 1.379
爆発限界(explosive limit): 1.7 % · 1.7%(V)
水溶解度: 0.1 g/100 · <0.1 g/100 mL で 19.5 ºC
BRN: 510993 · 510993
安定性: 安定。可燃性。強酸化剤、強塩基とは相容れない。
InChI: 1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey: DGRVQOKCSKDWIH-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccccc1Cl
CAS データベース: 88 · 88-16-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-chloro-2-(trifluoromethyl)-(88-16-4)
EPAの化学物質情報: 2 · 2-Chlorobenzotrifluoride (88-16-4)

化学的性質

化学的特性Clear colourless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (76.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 284 reports by companies from 10 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.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzene, 1-chloro-2-(trifluoromethyl)-

1-Chloro-2-(trifluoromethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazard Classes and Categories · 2 件

Flam. Liq. 3 (90.8%)；Acute Tox. 4 (76.8%)；Skin Irrit. 2 (88%)；Eye Irrit. 2 (88%)；STOT SE 3 (87.7%)

Flammable agents - 2nd degree, Reactive agents - 1st degree

安全と保護具

Protective Action Criteria (PAC) · 3 件

20 [mg/m3]

220 [mg/m3]

1300 [mg/m3]

法規制情報

Regulatory Information · 3 件

Chemical: Benzene, 1-chloro-2-(trifluoromethyl)-

1-Chloro-2-(trifluoromethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: XS9141000
ridadr: UN 2234 (CHLOROBENZOTRIFLUORIDES)
hs_code: 29036990
risk_code: 10-36/37/38-22
化審法: (3)-53
消防法: 危-4-2-III
hazard_code: Xi,F,Xn,N
hazard_note: Flammable/Irritant
safety_code: 26-36-36/37/39-16
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-chloro-2-(trifluoromethyl)-: ACTIVE

応用分野

使用Dye intermediate, chemical intermediate, solvent, and dielectric fluid.

調製方法 · 1 件

純化方法Dry the trifluoride over CaSO4, and distil it at high reflux ratio through a silvered vacuum-jacketed glass column packed with one-eight inch glass helices [Potter & Saylor J Am Chem Soc 73 90 1951]. [Beilstein 5 H 302, 5 III 692, 5 IV 814.]