기본 정보
- CAS
204918-22-9- 표준 SMILES
C=CCOC(=O)C(C)(C)OC(=O)c1cc(N=C=O)ccc1Cl- InChIKey
PKFZJUHXBJIMRW-UHFFFAOYSA-N- 분자식
- C15H14ClNO5
- 평균 분자량
- 323.73 g/mol
- 단동위원소 질량
- 323.0560502
이름 및 식별자
- 우선 이름
- 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
이름 및 동의어
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
데이터베이스 식별자
- CAS
204918-22-9- PubChem CID
- 10936216
- DTXSID
DTXSID701031504- EC Number
- 695-953-8
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 82 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 484
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Regulatory InformationStatus: No longer Valid Update: 29-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8166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%)
규제 정보
Regulatory InformationStatus: No longer Valid Update: 29-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8166
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