| CAS Number | 55792-32-0 |
| Catalog Number | AG003JDY(AGN-PC-0OC9Q6) |
| Chemical Name | 1-ethoxy-3-isocyanatobenzene |
| IUPAC Name | 1-ethoxy-3-isocyanatobenzene |
| InChI | InChI=1S/C9H9NO2/c1-2-12-9-5-3-4-8(6-9)10-7-11/h3-6H,2H2,1H3 |
| InChI Key | FWRKFZVKSIEEEB-UHFFFAOYSA-N |
| MDL Number | MFCD05664222 |
| Molecular Formula | C9H9NO2 |
| Molecular Weight | 163.1733 |
| SMILES | CCOC1=CC(N=C=O)=CC=C1 |
| Synonyms | 3-Ethoxyphenyl isocyanate,
55792-32-0,
1-Ethoxy-3-isocyanatobenzene,
ACMC-20an4k,
1-ethoxy-3-isocyanato-benzene,
SCHEMBL1012663,
3-Ethoxyphenyl isocyanate, 97%,
CTK5A4197,
DTXSID20552213,
FWRKFZVKSIEEEB-UHFFFAOYSA-N,
ZINC2548233,
AKOS010079087,
3-ETHOXYPHENYL ISOCYANATE 97,
TC-169643,
I14-49886,
|
| Complexity | 175 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.176g/mol |
| Monoisotopic Mass | 163.063g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 38.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
| Symbol: |   |
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Hazard Class
|
6.1
|
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Hazard statements
|
H302-H312-H315-H319-H332-H334-H335
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P233-P260-P261-P264-P270-P271-P280-P285-P301+P312-P302+P352-P304-P304+P340-P304+P341-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P342+P311-P362-P363-P403-P403+P233-P405-P501
|
|
UN Code
|
UN 2206
|
Certificate of Analysis
Lot Number