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Summary
longprop
| IUPAC name | 3-bromo-3-methyldiazirine | | | | Synonyms | InChI=1S/C2H3BrN2/c1-2(3)4-5-2/h1H | | CAS number | NA | | ChemSpider ID | NA | | PubChem ID | 138156 | | Molecular weight | 134.96 Da | | Formula | C2H3BrN2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | NA | | StdInChi | InChI=1S/C2H3BrN2/c1-2(3)4-5-2/h1H3 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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References
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