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| CAS No.: | 1983-99-9 |
|---|---|
| Name: | ethyl 4-isocyanobenzoate |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Hazard Symbols: | Low toxicity by ingestion. |
| Safety: | Low toxicity by ingestion. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx. |
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Chemistry
IUPAC Name: ethyl 4-isocyanobenzoate
Empirical Formula: C10H9NO2
Molecular Weight: 175.184g/mol
XLogP3: 2.5
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 175.063329
MonoIsotopic Mass: 175.063329
Topological Polar Surface Area: 30.7
Heavy Atom Count: 13
Formal Charge: 0
Complexity: 220
Classification Code: Agricultural Chemical, Insecticide
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)[N+]#[C-]
InChI: InChI=1S/C10H9NO2/c1-3-13-10(12)8-4-6-9(11-2)7-5-8/h4-7H,3H2,1H3
InChIKey: AUCNDAZBLKMEEM-UHFFFAOYSA-N
Structure of Ethyl 4-isocyanobenzoate (CAS NO.11135-81-2):
.bmp)
Toxicity Data With Reference
| 1. | orl-mus LD :>5 g/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3422190 . | ||
| 2. | scu-mus LD :>1 g/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3422190 . |
Safety Profile
Low toxicity by ingestion. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx.
Specification
Ethyl 4-isocyanobenzoate , its cas register number is 1983-99-9. It also can be called Benzoic acid, p-isocyano-, ethyl ester . Ethyl 4-isocyanobenzoate (CAS NO.11135-81-2) is moderate toxic by subcutaneous route. When heated to decomposition it emits toxic vapors of NOx.