4-イソチオシアナト-2-(トリフルオロメチル)ベンゾニトリル

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile

HCID 11615540CAS 143782-23-4

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChIKey: TYXKOMAQTWRDCR-UHFFFAOYSA-N
分子式: C9H3F3N2S
平均分子量: 228.2 g/mol
単同位体質量: 227.99690376

名称と識別子

優先名称: 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
IUPAC: 4-isothiocyanato-2-(trifluoromethyl)benzonitrile
現地名: 4-イソチオシアナト-2-(トリフルオロメチル)ベンゾニトリル
英語名: 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile
分子式: C9H3F3N2S
分子量: 228.19

名称と別名

143782-23-44-isothiocyanato-2-(trifluoromethyl)benzonitrileBenzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-4-isothiocyanato-2-trifluoromethylbenzonitrileHP6388MX6KDTXSID80932097RefChem:99520DTXCID501360793700-928-2ENZALUTAMIDE IMPURITY 24-cyano-3-(trifluoromethyl)phenyl isothiocyanateMFCD09800709

名称をさらに表示

4-イソチオシアナト-2-(トリフルオロメチル)ベンゾニトリルイソチオシアン酸4-シアノ-3-(トリフルオロメチル)フェニル4-Isothiocyanato-2Enzalutamide intermediate4-cyano-3-trifluoromenthylphenylisothiocyanateIsothiocyanato-2-(trifluoromethyl)benzonitrile4-isothiocyananto-2-(trifluoromethyl) benzonitrileBenzonitrile,4-isothiocyanato-2-(trifluoroMethyl)-4-isothiocyanoyl-2 - (trifluoromethyl) benzonitrileIsothiocyanic Acid 4-Cyano-3-(trifluoromethyl)phenyl Ester4-Isothiocyanato-2-(trifluoromethyl)benzonitrile,Enzalutamide intermediate

4-cyano-3-trifluoromethylphenylisothiocyanateC9H3F3N2S4-Cyano-3-(trifluoromethyl)phenylisothiocyanateEnzalutamide ITS-1Enzalutamide Impurity ZEnzalutamide Impurity N7EC 700-928-2UNII-HP6388MX6K

データベース識別子

CAS: 143782-23-4
PubChem CID: 11615540
DTXSID: DTXSID80932097
UNII: HP6388MX6K
EC Number: 691-294-5、700-928-2
Nikkaji: J1.788.372K

物性

構造計算による物性

XLogP: 3.9
極性表面積: 68.2 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 324

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

物理化学的性質

融点: 39 to · 39.0 to 43.0 °C
沸点: 331 ℃ · 331℃
比重(密度): 1.31 · 1.31
闪点: 154 ℃ · 154℃
貯蔵温度: 2 · Inert atmosphere, 2-8°C
溶解性: Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly)
外見: powder to lump
色: White to Yellow to Green
安定性: Hygroscopic, Moisture sensitive
InChI: InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
InChIKey: TYXKOMAQTWRDCR-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F
CAS データベース: 143782 · 143782-23-4

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8138

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

安全データ

ridadr: UN3439
hs_code: 2929100090
hazard_class: 6.1
毒劇物取締法: 劇物

化学と産業

応用分野

使用4-isothiocyanato-2-(trifluoroMethyl)benzonitrile is a reagent used to synthesize thioimidazolinone compounds and is a potential anti-prostate cancer drug. It is also used as an intermediate of enzalutamide.