1-Bromo-1-(bromomethyl)-1,3- propanedicarbonitrile
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CAS Number 35691-65-7
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Catalog Number io-1849
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Classification Halogenated Organic Compounds
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Molecular Weight 265.9300
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SMILES C(CC(CBr)(C#N)Br)C#N
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2-bromo-2-(bromomethyl)pentanedinitrile is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.
| 1 | 1,2-Dibromo-2,4-dicyanobutane |
| 2 | Bromothalonil |
| 3 | 2-BROMO-2-(BROMOMETHYL)PENTANEDINITRILE |
| 4 | Methyldibromo glutaronitrile |
| 5 | Methyldibromoglutaronitrile |
| Molecular Formula | C6H6Br2N2 |
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| Canonical SMILES | C(CC(CBr)(C#N)Br)C#N |
| Isomeric SMILES | C(CC(CBr)(C#N)Br)C#N |
| Molecular Weight | 265.9300 |
| InChIKey | DHVLDKHFGIVEIP-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2 |
| XLogP | 1.4000 |
| ExactMass | 265.8877 |
| MonoisotopicMass | 263.8898 |
| TPSA | 47.6000 |
| Complexity | 196.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 3 |
| HeavyAtomCount | 10 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 1 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 1 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 11313 |
| PatentFamilyCount | 3388 |
| LiteratureCount | 430 |
