基本情報
- 標準SMILES
N#CCC(=O)c1cccc(C(F)(F)F)c1- InChIKey
GEPORLBYZLQDOB-UHFFFAOYSA-N- 分子式
- C10H6F3NO
- 平均分子量
- 213.16 g/mol
- 単同位体質量
- 213.0401483
名称と識別子
- 優先名称
- 3-(Trifluoromethyl)benzoylacetonitrile
- IUPAC
- 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
- 現地名
- 3-(トリフルオロメチル)ベンゾイルアセトニトリル
- 英語名
- 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE
- 分子式
- C10H6F3NO
- 分子量
- 213.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
27328-86-5- PubChem CID
- 520304
- DTXSID
DTXSID40334311- EC Number
- 641-235-4
- Nikkaji
- J1.494.702G
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 40.9 Ų
- 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
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 289
物理化学的性質
- 融点
- 60 · 60-62°C
- 沸点
- 280 · 280.0±40.0 °C(Predicted)
- 比重(密度)
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Storage temp. -20°C
- 溶解性
- Chloroform (Very Slightly), DMSO (Slightly)
- 外見
- solid
- 酸解離定数(Pka)
- 7.04 · 7.04±0.10(Predicted)
- 色
- Cream to yellow
- BRN
- 2373428 · 2373428
- CAS データベース
- 27328 · 27328-86-5(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Danger
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal];H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 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.
安全データ
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- packing_group
- III
化学と産業
応用分野
使用3-(Trifluoromethyl)benzoylacetonitrile is used as a pharmaceutical intermediate.
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