| CAS Number | 1082435-41-3 |
| Catalog Number | AG01B2OB |
| Chemical Name | 1-(2-Isocyanatoethyl)-4-(propan-2-yl)benzene |
| IUPAC Name | 1-(2-isocyanatoethyl)-4-propan-2-ylbenzene |
| InChI | InChI=1S/C12H15NO/c1-10(2)12-5-3-11(4-6-12)7-8-13-9-14/h3-6,10H,7-8H2,1-2H3 |
| InChI Key | PECMMGXRMUTJQH-UHFFFAOYSA-N |
| MDL Number | MFCD11592302 |
| Molecular Formula | C12H15NO |
| Molecular Weight | 189.2536 |
| SMILES | CC(C1=CC=C(CCN=C=O)C=C1)C |
| Synonyms | 1-(2-isocyanatoethyl)-4-(propan-2-yl)benzene,
1082435-41-3,
ZINC19729090,
AKOS006315199,
|
| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.258g/mol |
| Monoisotopic Mass | 189.115g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
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Certificate of Analysis
Lot Number