CAS 204918-22-9 1,1-Dimethyl-2-oxo-2-(2-propen-1-yloxy)ethyl 2-chloro-5-isocyanatobenzoate (HCID 10936216)

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Basic information

CAS: 204918-22-9
Standard SMILES: C=CCOC(=O)C(C)(C)OC(=O)c1cc(N=C=O)ccc1Cl
InChIKey: PKFZJUHXBJIMRW-UHFFFAOYSA-N
Molecular formula: C15H14ClNO5
Average molar mass: 323.73 g/mol
Monoisotopic mass: 323.0560502

Names & identifiers

Preferred name: 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

Names & synonyms

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

Database identifiers

CAS: 204918-22-9
PubChem CID: 10936216
DTXSID: DTXSID701031504
EC Number: 695-953-8

Properties

Computed structural propertiesFilling in

XLogP: 4.4
Topological polar surface area: 82 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 0
Complexity: 484

Safety & regulation

GHS classification

GHS Classification · 5 items

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.