Summary
IUPAC name | 1,3-oxazol-4-ylmethanamine | ||
Synonyms | 55242-82-5, InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2, 1-3-oxazol-4-ylmethanamine, 1-3-oxazol-4-ylmethanamin | ||
CAS number | 55242-82-5 | ||
ChemSpider ID | NA | ||
PubChem ID | 23055690 | ||
Molecular weight | 98.1 Da | ||
Formula | C4H6N2O | ||
Multiplicity | 1 | ||
Point group | C1 | ||
Symmetry number | 1 | ||
Rotatable bonds | 1 | ||
StdInChi | InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/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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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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