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| CAS No.: | 19986-35-7 |
|---|---|
| Name: | 5-Chloro-3-[(dimethylamino)methyl]benzoxazol-2(3H)-one |
| Molecular Structure: | |
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|
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| Formula: | C10H11ClN2O2 |
| Molecular Weight: | 226.68 |
| Density: | 1.33g/cm3 |
| Boiling Point: | 327.1°Cat760mmHg |
| Flash Point: | 151.6°C |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
| PSA: | 38.38000 |
| LogP: | 1.76700 |
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Chemistry
Molecule structure of 5-Chloro-3-(dimethylaminomethyl)-2-benzoxazolinone (CAS NO.19986-35-7):
IUPAC Name: 5-Chloro-3-(dimethylaminomethyl)-1,3-benzoxazol-2-one
Molecular Weight: 226.65954 g/mol
Molecular Formula: C10H11ClN2O2
Density: 1.33 g/cm3
Boiling Point: 327.1 °C at 760 mmHg
Flash Point: 151.6 °C
Index of Refraction: 1.584
Molar Refractivity: 57.08 cm3
Molar Volume: 170.4 cm3
Polarizability: 22.62×10-24 cm3
Surface Tension: 47.7 dyne/cm
Enthalpy of Vaporization: 56.94 kJ/mol
Vapour Pressure: 0.000206 mmHg at 25 °C
XLogP3: 2.3
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Exact Mass: 226.050905
MonoIsotopic Mass: 226.050905
Topological Polar Surface Area: 32.8
Heavy Atom Count: 15
Complexity: 260
Canonical SMILES: CN(C)CN1C2=C(C=CC(=C2)Cl)OC1=O
InChI: InChI=1S/C10H11ClN2O2/c1-12(2)6-13-8-5-7(11)3-4-9(8)15-10(13)14/h3-5H,6H2,1-2H3
InChIKey: DXPMJCLOFQOSSS-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent
Toxicity Data With Reference
| 1. | orl-mus LD50:1500 mg/kg | MDCHAG Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),308. | ||
| 2. | ipr-mus LD50:400 mg/kg | MDCHAG Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),308. |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
Specification
5-Chloro-3-(dimethylaminomethyl)-2-benzoxazolinone (CAS NO.19986-35-7) is also named as BRN 1215691 ; 2-Benzoxazolinone, 5-chloro-3-((dimethylamino)methyl)- . 5-Chloro-3-(dimethylaminomethyl)-2-benzoxazolinone (CAS NO.19986-35-7) is toxic. It is flammable. It will produce toxic nitrogen oxide, chlorine gas by fire. So the storage environment should be ventilate, low-temperature and dry.