Benzonitrile, 4-(trifluoromethyl)- (HCID 67995)

名称と識別子

優先名称: Benzonitrile, 4-(trifluoromethyl)-
IUPAC: 4-(trifluoromethyl)benzonitrile
現地名: 4-(トリフルオロメチル)ベンゾニトリル
英語名: Trifluoro-p-tolunitrile
分子式: C8H4F3N
分子量: 171.12

名称と別名

4-(Trifluoromethyl)benzonitrile455-18-5Benzonitrile, 4-(trifluoromethyl)-4-Trifluoromethylbenzonitrilep-CyanobenzotrifluorideEINECS 207-239-1NSC 88340DTXSID50600154-Trifluoromethylbenzoic acid nitrile.alpha.,.alpha.,.alpha.-Trifluoro-p-toluonitrileRefChem:118520DTXCID9040423

名称をさらに表示

4-(トリフルオロメチル)ベンゾニトリル4-シアノ-α,α,α-トリフルオロトルエン1-シアノ-4-(トリフルオロメチル)ベンゼンp-シアノベンゾトリフルオリドp-(トリフルオロメチル)ベンゾニトリル1-(トリフルオロメチル)-4-シアノベンゼン4トリフルオロメチルベンゾニトリルΑ,Α,Α-トリフルオロ-P-トルニトリル4-シアノベンゾトリフルオリドΑ,Α,Α‐トリフルオロ‐P‐トルニトリル4-(トリフルオロメチル)ベンゾニトリル, 99%PTF-CNTrifluoro-p-tolunitr4-Cyanobenzotrifloride4-CYANOBENZOTRIFLUORIDEtrifluoro-p-tolunitrileTrifluoro-p-toluonitrile

alpha,alpha,alpha-Trifluoro-p-toluonitrileDRNJIKRLQJRKMM-UHFFFAOYSA-Nalpha,alpha,alpha-Trifluoro-p-tolunitrilep-(Trifluoromethyl)benzonitrilep-TRIFLUOROMETHYLBENZONITRILEBenzonitrile, p-(trifluoromethyl)-MFCD00001826XZK6HN6CLT

データベース識別子

CAS: 455-18-5
PubChem CID: 67995
DTXSID: DTXSID5060015
UNII: XZK6HN6CLT
EC Number: 207-239-1
Nikkaji: J196.160H

物性

構造計算による物性

XLogP: 2.9
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 39 · 39-41 °C(lit.)
沸点: 80 · 80-81 °C20 mm Hg(lit.)
比重(密度): 1.278 g/mL · 1.278 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4583(lit.)
闪点: 161 °F · 161 °F
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Insoluble in water
溶解性: soluble in Chloroform, Methanol
外見: powder to lump to clear liquid
比重: 1.278 · 1.278
色: White or Colorless to Light yellow
BRN: 2046478 · 2046478
InChI: 1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey: DRNJIKRLQJRKMM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(cc1)C#N
CAS データベース: 455 · 455-18-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Trifluoromethylbenzoic acid nitrile(455-18-5)
EPAの化学物質情報: 4 · Benzonitrile, 4-(trifluoromethyl)- (455-18-5)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H228 (44.3%): Flammable solid [Danger Flammable solids]；H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (54.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (10.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (52.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 88 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 · 2 件

Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181

Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Sol. 1 (44.3%)；Acute Tox. 4 (96.6%)；Acute Tox. 4 (54.5%)；Skin Irrit. 2 (10.2%)；Eye Irrit. 2A (10.2%)；Acute Tox. 4 (52.3%)

法規制情報

Regulatory Information · 2 件

Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181

Benzonitrile, 4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
hs_code: 29269095
risk_code: 20/21/22-11
hazard_code: Xn,F
hazard_note: Lachrymatory
safety_code: 36/37-45-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Sol. 1
ストレージクラス: 4.1B - Flammable solid hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzonitrile, 4-(trifluoromethyl)-: INACTIVE

応用分野

用途有機合成原料。

一般的な説明4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne.