2-フルオロ-4-(トリフルオロメチル)ベンゾニトリル

2-Fluoro-4-(trifluoromethyl)benzonitrile

HCID 518973

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 146070-34-0
標準SMILES: N#Cc1ccc(C(F)(F)F)cc1F
InChIKey: JLTYVTXTSOYXMX-UHFFFAOYSA-N
分子式: C8H3F4N
平均分子量: 189.11 g/mol
単同位体質量: 189.02016175

名称と識別子

優先名称: 2-Fluoro-4-(trifluoromethyl)benzonitrile
IUPAC: 2-fluoro-4-(trifluoromethyl)benzonitrile
現地名: 2-フルオロ-4-(トリフルオロメチル)ベンゾニトリル
英語名: 2-Fluoro-4-(trifluoromethyl)benzonitrile
分子式: C8H3F4N
分子量: 189.11

名称と別名

2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrileJLTYVTXTSOYXMX-UHFFFAOYSA-DTXSID90333859.alpha.,.alpha.,.alpha.,2-Tetrafluoro-p-tolunitrileRefChem:87068DTXCID00284949626-086-5InChI=1/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3HJLTYVTXTSOYXMX-UHFFFAOYSA-NBenzonitrile, 2-fluoro-4-(trifluoromethyl)-

名称をさらに表示

2‐フルオロ‐4‐（トリフルオロメチル）ベンゾニトリル2-フルオロ-4-(トリフルオロメチル)ベンゾニトリルBUTTPARK 45\03-646-FLUORO-O-ANISONITRILE2-CYANO-3-FLUOROANISOLE4-CYANO-3-FLUOROBENZOTRIFLUORIDE3-FLUORO-4-CYANO-BENZOTRIFLUORIDEα,α,α,2-tetrafluoro-p-tolunitrileà,à,à,2-tetrafluoro-p-tolunitrile2-Fluoro-4-(trifluorMethyl )benzonitrile2-Fluoro-4-(trifluoromethyl)benzonitrile97%

MFCD000612793-fluoro-4-cyanobenzotrifluoride2-fluoro-4-(trifluoromethyl)benzenecarbonitrile2-fluoro-4-trifluoromethylbenzonitrile2-fluoro-4-trifluoromethyl-benzonitrileSCHEMBL4954262-fluoro4-trifluoromethylbenzonitrileSBB063882

データベース識別子

CAS: 146070-34-0
PubChem CID: 518973
DTXSID: DTXSID90333859
EC Number: 626-086-5
Nikkaji: J1.130.613F

物性

構造計算による物性

XLogP: 2.6
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: 5
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 103 · 103-105 °C(lit.)
沸点: 178 · 178-180°C
比重(密度): 1.358 g/mL · 1.358 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.446(lit.)
闪点: 168 °F · 168 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
比重: 1.358 · 1.358
BRN: 8313354 · 8313354
InChI: 1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKey: JLTYVTXTSOYXMX-UHFFFAOYSA-N
SMILES: Fc1cc(ccc1C#N)C(F)(F)F
CAS データベース: 146070 · 146070-34-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Fluoro-4-(trifluoromethyl)benzonitrile(146070-34-0)

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

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 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 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37/39-45-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids