CAS 447-60-9 2-(Trifluoromethyl)benzonitrile (HCID 67972)

基本情報

CAS: 447-60-9
標準SMILES: N#Cc1ccccc1C(F)(F)F
InChIKey: SOZGHDCEWOLLHV-UHFFFAOYSA-N
分子式: C8H4F3N
平均分子量: 171.12 g/mol
単同位体質量: 171.02958362

名称と識別子

優先名称: 2-(Trifluoromethyl)benzonitrile
IUPAC: 2-(trifluoromethyl)benzonitrile
現地名: 2-(トリフルオロメチル)ベンゾニトリル
英語名: 2-(Trifluoromethyl)benzonitrile
分子式: C8H4F3N
分子量: 171.12

名称と別名

2-(Trifluoromethyl)benzonitrile447-60-92-Cyanobenzotrifluoridealpha,alpha,alpha-Trifluoro-o-tolunitrileBenzonitrile, 2-(trifluoromethyl)-EINECS 207-184-3NSC-88312.alpha.,.alpha.,.alpha.-Trifluoro-o-tolunitrileS2CA842543J196.146BDTXSID3022031NSC 88312

名称をさらに表示

2-(トリフルオロメチル)ベンゾニトリル2-トリフルオロメチルベンゾニトリルo-(トリフルオロメチル)ベンゾニトリルo-シアノベンゾトリフルオリド2トリフルオロメチルベンゾニトリル２（トリフルオロメチル）ベンゾニトリル2-シアノベンゾトリフルオリドα,α,α-トリフルオロ-o-トルニトリル2‐(トリフルオロメチル)ベンゾニトリル2-benzonitrileLABOTEST-BB LT00848064o-Cyanobenzotrifluorideo-trifluoromethylbenzeneα,α,α-trifluoro-o-tolunitrilea,a,a-Trifluoro-o-tolunitrileà,à,à-trifluoro-o-tolunitrile

O-(TRIFLUOROMETHYL)CYANOBENZENEo-Tolunitrile, alpha,alpha,alpha-trifluoro-O-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-RefChem:462550DTXCID502031o-Trifluoromethylbenzonitrile2-TrifluoromethylbenzonitrileMFCD00001791

データベース識別子

CAS: 447-60-9
PubChem CID: 67972
DTXSID: DTXSID3022031
UNII: S2CA842543
EC Number: 207-184-3
Nikkaji: J196.146B

物性

構造計算による物性

XLogP: 2.7
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: 200

物理化学的性質

融点: 7.5 °C · 7.5 °C(lit.)
沸点: 88 · 88-90 °C (15 mmHg)
比重(密度): 1.294 g/mL · 1.294 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4632(lit.)
闪点: 194 °F · 194 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: White to Yellow to Green
比重: 1.294 · 1.294
BRN: 2048152 · 2048152
InChI: 1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
InChIKey: PXNJGLAVKOXITN-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccccc1C#N
CAS データベース: 447 · 447-60-9(CAS DataBase Reference)
NISTの化学物質情報: Alpha,alpha,alpha-trifluoro-o-tolunitrile(447-60-9)
EPAの化学物質情報: 2 · Benzonitrile, 2-(trifluoromethyl)- (447-60-9)

化学的性質

化学的特性colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 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

Hazard Classes and CategoriesAcute Tox. 4 (93.8%)；Acute Tox. 4 (12.5%)；Skin Irrit. 2 (16.7%)；Eye Irrit. 2A (16.7%)；Acute Tox. 4 (12.5%)

安全データ

wgk: 2
ridadr: UN 3276 6.1/PG 3
hs_code: 29269090
risk_code: 22-52/53-20/21/22
消防法: 危-4-3-III
hazard_code: Xn
hazard_note: Lachrymatory
safety_code: 61-36-24/25
hazard_class: 6.1
packing_group: III
毒劇物取締法

化学と産業

応用分野

使用2-(Trifluoromethyl)benzonitrile was used in the synthesis of symmetrical N,N′-alkylidine bisamides.

一般的な説明2-(Trifluoromethyl)benzonitrile reacts with tert-butyl acetate in the presence of sulfuric acid to give the corresponding N-tert-butyl amides.