4-(トリフルオロメチル)ベンゾニトリル
Benzonitrile, 4-(trifluoromethyl)-
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
455-18-5- 標準SMILES
N#Cc1ccc(C(F)(F)F)cc1- InChIKey
DRNJIKRLQJRKMM-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
- 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補完中
- XLogP
- 2.9
- 極性表面積
- 23.8 Ų
- 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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
Status: No longer Valid Update: 26-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22181
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.
上流・下流製品情報
下流製品
関連反応
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