基本情報
- CAS
204918-22-9- 標準SMILES
C=CCOC(=O)C(C)(C)OC(=O)c1cc(N=C=O)ccc1Cl- InChIKey
PKFZJUHXBJIMRW-UHFFFAOYSA-N- 分子式
- C15H14ClNO5
- 平均分子量
- 323.73 g/mol
- 単同位体質量
- 323.0560502
名称と識別子
- 優先名称
- 1,1-Dimethyl-2-oxo-2-(2-propen-1-yloxy)ethyl 2-chloro-5-isocyanatobenzoate
- IUPAC
- (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-isocyanatobenzoate
名称と別名
204918-22-9RefChem:2137521,1-Dimethyl-2-oxo-2-(2-propen-1-yloxy)ethyl 2-chloro-5-isocyanatobenzoateSCHEMBL7951015PKFZJUHXBJIMRW-UHFFFAOYSA-NDTXSID7010315045-isocyanato-2-chloro-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl-esterNS00004510Benzoic acid, 2-achloro-a5-aisocyanato-a, 1,a1-adimethyl-a2-aoxo-a2-a(2-apropen-a1-ayloxy)aethyl ester
データベース識別子
- CAS
204918-22-9- PubChem CID
- 10936216
- DTXSID
DTXSID701031504- EC Number
- 695-953-8
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 82 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 8
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 484
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+H332 (96.6%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 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.
危険有害性情報
Regulatory InformationStatus: No longer Valid Update: 29-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8166
Hazard Classes and CategoriesAcute Tox. 4 (96.6%)；Skin Sens. 1A (100%)；Acute Tox. 4 (100%)；Aquatic Chronic 2 (100%)
法規制情報
Regulatory InformationStatus: No longer Valid Update: 29-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8166
関連反応
2 件
化合物ノート
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