2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile - CAS 23866-12-8
Catalog: |
BB076918 |
Product Name: |
2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile |
CAS: |
23866-12-8 |
Synonyms: |
4H-1,4-Benzoxazine-4-propanenitrile, 2,3-dihydro-3-oxo-; 3-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)propanenitrile; 3-(2,3-Dihydro-3-oxobenzo[b][1,4]oxazin-4-yl)propanenitrile; 3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile |
IUPAC Name: | 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile |
Molecular Weight: | 202.21 |
Molecular Formula: | C11H10N2O2 |
Canonical SMILES: | C1C(=O)N(C2=CC=CC=C2O1)CCC#N |
InChI: | InChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2 |
InChI Key: | CJQMJEYOWARPGD-UHFFFAOYSA-N |
Boiling Point: | 491.8±45.0°C (Predicted) |
Melting Point: | 122-125°C |
Purity: | ≥95% |
Density: | 1.245±0.06 g/cm3 (Predicted) |
Appearance: | White to Almost White Powder to Crystal |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 294 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 202.074227566 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 202.074227566 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 53.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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