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基本情報
- CAS
116170-84-4- 標準SMILES
CCOC(=O)c1cc(C#N)c(SC)s1- InChIKey
UOHGLSFLWKHJKB-UHFFFAOYSA-N- 分子式
- C9H9NO2S2
- 平均分子量
- 227.3 g/mol
- 単同位体質量
- 227.00747088
名称と識別子
- 優先名称
- Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
- IUPAC
- ethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
- 現地名
- 4-シアノ-5-(メチルチオ)チオフェン-2-カルボン酸エチル
- 英語名
- ETHYL 4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE
- 分子式
- C9H9NO2S2
- 分子量
- 227.3
名称と別名
116170-84-4ETHYL 4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-, ethyl esterethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylateethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylateMFCD01859680C9H9NO2S24-Cyano-5-methylsulfanylthiophene-2-carboxylic acid ethyl esterethyl 4-cyano-5-methylthiothiophene-2-carboxylateSCHEMBL742310DTXSID90355692UOHGLSFLWKHJKB-UHFFFAOYSA-N
名称をさらに表示
4-シアノ-5-(メチルチオ)チオフェン-2-カルボン酸エチルSPECS AA-516/25012077Ethyl 4-cyano-5-(methylthio)Ethyl 3-cyano-2-(methylsulfanyl)thiophene-5-carboxylate
SBB097169AKOS005256322MS-20122DB-060854CS-04416042-methylthio-3-cyano-5-ethoxycarbonylthiopheneF73153AA-516/25012077
データベース識別子
- CAS
116170-84-4- PubChem CID
- 816702
- DTXSID
DTXSID90355692- EC Number
- 681-176-1
物性
構造計算による物性補完中
- XLogP
- 2.7
- 極性表面積
- 104 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
- 4
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 261
物理化学的性質
- 融点
- 98 · 98-100°C
- 沸点
- 370.2 · 370.2±42.0 °C(Predicted)
- 比重(密度)
- 1.31 · 1.31
- 貯蔵温度
- 2 · 2-8°C
- CAS データベース
- 116170 · 116170-84-4
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
This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
Danger
H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；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
- UN3439
- hs_code
- 2930909899
- hazard_class
- 6.1
- packing_group
- III
化学と産業
応用分野
使用Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate is used as a reactant in the preparation of thienopyrazoles as kinase inhibitors for treating cancer.
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関連反応
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化合物ノート
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