| CAS Number | 76241-80-0 |
| Catalog Number | AG019FXJ(AGN-PC-0NJH4J) |
| Chemical Name | 3-Bromophthalonitrile |
| IUPAC Name | 3-bromobenzene-1,2-dicarbonitrile |
| InChI | InChI=1S/C8H3BrN2/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3H |
| InChI Key | VYNRAZJFOMVDKS-UHFFFAOYSA-N |
| MDL Number | MFCD19689407 |
| Molecular Formula | C8H3BrN2 |
| Molecular Weight | 207.0268 |
| SMILES | BrC1=C(C#N)C(C#N)=CC=C1 |
| Synonyms | 3-Bromophthalonitrile,
76241-80-0,
3-bromobenzene-1,2-dicarbonitrile,
bromophthalonitrile,
SCHEMBL769669,
VYNRAZJFOMVDKS-UHFFFAOYSA-N,
ZINC39249365,
AKOS022178794,
FCH1359808,
NE38573,
AJ-99376,
BBV-40235915,
AX8210642,
EN300-189516,
Z1945708512,
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| Complexity | 231 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 207.03g/mol |
| Monoisotopic Mass | 205.948g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 47.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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