3-Phenyl-5-isoxazolone - CAS 1076-59-1
Catalog: |
BB002117 |
Product Name: |
3-Phenyl-5-isoxazolone |
CAS: |
1076-59-1 |
Synonyms: |
5(4H)-Isoxazolone, 3-phenyl-; 2-Isoxazolin-5-one, 3-phenyl-; 3-Phenyl-5(4H)-isoxazolone; 3-Phenyl-2-isoxazolin-5-one; 3-Phenyl-4,5-dihydro-1,2-oxazol-5-one; 3-Phenyl-4,5-dihydroisoxazol-5-one; 3-Phenyl-Δ2-5-isoxazolinone; 4,5-Dihydro-3-phenyl-5-isoxazolone; NSC 33592; NSC 54827; NSC 60969 |
IUPAC Name: | 3-phenyl-4H-1,2-oxazol-5-one |
Molecular Weight: | 161.16 |
Molecular Formula: | C9H7NO2 |
Canonical SMILES: | C1C(=NOC1=O)C2=CC=CC=C2 |
InChI: | InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2 |
InChI Key: | IHKNLPPRTQQACK-UHFFFAOYSA-N |
Boiling Point: | 248.1±23.0°C at 760 mmHg |
Melting Point: | 151-152°C |
Purity: | 95% |
Density: | 1.25±0.1 g/cm3 |
Appearance: | Light beige to pink crystalline solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00003158 |
LogP: | 0.77320 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 161.047678466 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 161.047678466 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 38.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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