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| CAS No.: | 14733-73-4 |
|---|---|
| Name: | 5-BROMO-2-BENZOXAZOLINONE 97 |
| Article Data: | 29 |
| Molecular Structure: | |
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|
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| Formula: | C7H4 Br N O2 |
| Molecular Weight: | 214.018 |
| Synonyms: | 2-Benzoxazolinone,5-bromo- (8CI); 2-Benzoxazolol, 5-bromo- (6CI); 5-Bromo-2-benzoxazolinone;5-Bromo-2-benzoxazolone; 5-Bromo-3H-benzoxazol-2-one;5-Bromobenzo[d]oxazol-2(3H)-one |
| Density: | 1.809 |
| Melting Point: | 218-222?°C(lit.) |
| Boiling Point: | 10.85°C (rough estimate) |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Br− and NOx. |
| PSA: | 46.00000 |
| LogP: | 1.88360 |
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Chemistry
Molecule structure of 5-Bromo-2-benzoxazolinone (CAS NO.14733-73-4):
IUPAC Name: 5-Bromo-3H-1,3-benzoxazol-2-one
Molecular Weight: 214.01616 g/mol
Molecular Formula: C7H4BrNO2
Density: 1.809 g/cm3
Melting Point: 218-222 °C(lit.)
Index of Refraction: 1.627
Molar Refractivity: 41.97 cm3
Molar Volume: 118.2 cm3
Polarizability: 16.64×10-24 cm3
Surface Tension: 51.7 dyne/cm
XLogP3: 1.9
H-Bond Donor: 1
H-Bond Acceptor: 2
Tautomer Count: 2
Exact Mass: 212.942541
MonoIsotopic Mass: 212.942541
Topological Polar Surface Area: 38.3
Heavy Atom Count: 11
Complexity: 185
Canonical SMILES: C1=CC2=C(C=C1Br)NC(=O)O2
InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey: DMHTZWJRUUOALC-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent
Toxicity Data With Reference
| 1. | orl-rat LD50:1050 mg/kg | MDCHAG Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),308. | ||
| 2. | orl-mus LD50:1440 mg/kg | MDCHAG Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),308. | ||
| 3. | ipr-mus LD50:262 mg/kg | MDCHAG Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),308. |
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-36
R22:Harmful if swallowed.
R36:Irritating to eyes.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: DM4950000
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of Br− and NOx.
Specification
5-Bromo-2-benzoxazolinone (CAS NO.14733-73-4) is also named as 4-27-00-02684 (Beilstein Handbook Reference) ; BRN 0136259 ; 2-Benzoxazolinone, 5-bromo- . 5-Bromo-2-benzoxazolinone (CAS NO.14733-73-4) is toxic. It will produce toxic nitrogen oxide and bromides smoke by heat. So the storage environment should be ventilate, low-temperature and dry.