| CAS Number | 1261569-73-6 |
| Catalog Number | AG000RV0(AGN-PC-0WQY71) |
| Chemical Name | 3-Iodo-2-methylphenylacetonitrile |
| IUPAC Name | 2-(3-iodo-2-methylphenyl)acetonitrile |
| InChI | InChI=1S/C9H8IN/c1-7-8(5-6-11)3-2-4-9(7)10/h2-4H,5H2,1H3 |
| InChI Key | ASXSGRWJIRQOIR-UHFFFAOYSA-N |
| MDL Number | MFCD18397873 |
| Molecular Formula | C9H8IN |
| Molecular Weight | 257.0710 |
| SMILES | N#CCC1=CC=CC(I)=C1C |
| Synonyms | 1261569-73-6,
3-Iodo-2-methylphenylacetonitrile,
2-(3-Iodo-2-methylphenyl)acetonitrile,
MFCD18397873,
ZINC238503890,
Benzeneacetonitrile, 3-iodo-2-methyl-,
AS-46462,
(3-Iodo-2-methylphenyl)acetonitrile,
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| Complexity | 170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.97g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.074g/mol |
| Monoisotopic Mass | 256.97g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302
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Packing Group
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Precautionary statements
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P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number