3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile - CAS 134997-74-3
Catalog: |
BB076933 |
Product Name: |
3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile |
CAS: |
134997-74-3 |
Synonyms: |
3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonitrile; 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile; 2H-1,4-Benzoxazine-6-carbonitrile, 3,4-dihydro-3-oxo- |
IUPAC Name: | 3-oxo-4H-1,4-benzoxazine-6-carbonitrile |
Molecular Weight: | 174.16 |
Molecular Formula: | C9H6N2O2 |
Canonical SMILES: | C1C(=O)NC2=C(O1)C=CC(=C2)C#N |
InChI: | InChI=1S/C9H6N2O2/c10-4-6-1-2-8-7(3-6)11-9(12)5-13-8/h1-3H,5H2,(H,11,12) |
InChI Key: | WCBILQWUWLALFZ-UHFFFAOYSA-N |
Boiling Point: | 403.2±45.0°C (Predicted) |
Melting Point: | 106-108°C |
Purity: | ≥95% |
Density: | 1.39±0.1 g/cm3 (Predicted) |
Solubility: | Soluble in Ethyl Ether, Hexane |
Storage: | Store at RT |
Complexity: | 268 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.042927438 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.042927438 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 62.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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