| CAS Number | 91456-35-8 |
| Catalog Number | AG019FRN(AGN-PC-03J910) |
| Chemical Name | 1-chloro-3-isocyanato-5-methylbenzene |
| IUPAC Name | 1-chloro-3-isocyanato-5-methylbenzene |
| InChI | InChI=1S/C8H6ClNO/c1-6-2-7(9)4-8(3-6)10-5-11/h2-4H,1H3 |
| InChI Key | QUNFCCQHRHTDDB-UHFFFAOYSA-N |
| MDL Number | MFCD00060317 |
| Molecular Formula | C8H6ClNO |
| Molecular Weight | 167.5923 |
| SMILES | CC1=CC(Cl)=CC(N=C=O)=C1 |
| Synonyms | 3-Chloro-5-methylphenylisocyanate,
91456-35-8,
SCHEMBL5444503,
QUNFCCQHRHTDDB-UHFFFAOYSA-N,
ZINC84888928,
AKOS017515321,
1-CHLORO-3-ISOCYANATO-5-METHYLBENZENE,
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| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.592g/mol |
| Monoisotopic Mass | 167.014g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number