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基本情報
- CAS
654-49-9- 標準SMILES
Cc1cc(C(F)(F)F)c(C#N)c(=O)[nH]1- InChIKey
IMPQPQKUDMOZHV-UHFFFAOYSA-N- 分子式
- C8H5F3N2O
- 平均分子量
- 202.13 g/mol
- 単同位体質量
- 202.03539727
名称と識別子
- 優先名称
- 6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
- IUPAC
- 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
- 英語名
- 6-METHYL-2-OXO-4-(TRIFLUOROMETHYL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
- 分子式
- C8H5F3N2O
- 分子量
- 202.13
名称と別名
6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrileDTXSID30289563RefChem:543843DTXCID20240709845-559-9654-49-96-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile2-hydroxy-6-methyl-4-(trifluoromethyl)nicotinonitrileMFCD01314908MLS000549834BDBM51626HMS637E11
名称をさらに表示
6-PHENYL-3-CYANO-4-TRIFLUOROMETHYL-2-PY&6-METHYL-3-CYANO-4-TRIFLUOROMETHYL-2-PYRIDONE3-CYANO-6-METHYL-4-(TRIFLUOROMETHYL)-2-PYRIDONE6-methyl-3-cyano-4-trifluoromethyl-pyridyl-2-one3-CYANO-6-METHYL-4-(TRIFLUOROMETHYL)-2(1H)-PYRIDONE2-Hydroxy-4-(trifluoromethyl)-6-methylnicotinonitrile2-Hydroxy-6-methyl-4-(trifluoromethyl)-pyridine-3-carbonitrile
3-Cyano-4-trifluoromethyl-6-methyl-pyridine-2-oneMFCD00736353CCG-249441SMR0001134462-hydroxy-6-methyl-4-(trifluoromethyl)-3-pyridinecarbonitrile1,2-Dihydro-6-methyl-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrileQ272033392-hydroxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
物性
構造計算による物性補完中
- XLogP
- 0.9
- 極性表面積
- 52.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 395
物理化学的性質
- 融点
- 233 · 233-237 °C (lit.)
- 外見
- solid
- InChI
- 1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
- InChIKey
- IMPQPQKUDMOZHV-UHFFFAOYSA-N
- SMILES
- CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F
- CAS データベース
- 654 · 654-49-9(CAS DataBase Reference)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
安全データ
- wgk
- 3
- ridadr
- 3276
- hs_code
- 2933399990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- ストレージクラス
- 11 - Combustible Solids
化学と産業
上流・下流製品情報
上流原料
下流製品
サプライヤー45 社
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京先景医药科技有限公司025-52760886 13073455575 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.
関連反応
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化合物ノート
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