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Summary
longprop
| IUPAC name | 1,3-oxazol-5-ylmethanamine | | | | Synonyms | 847644-09-1, InChI=1S/C4H6N2O/c5-1-4-2-6-3-7-4/h2-3H,1,5H2, 1-3-oxazol-5-ylmethanamine, 1-3-oxazol-5-ylmethanamin | | CAS number | 847644-09-1 | | ChemSpider ID | NA | | PubChem ID | 23404337 | | Molecular weight | 98.1 Da | | Formula | C4H6N2O | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 1 | | StdInChi | InChI=1S/C4H6N2O/c5-1-4-2-6-3-7-4/h2-3H,1,5H2 |
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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