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CAS No.: 14733-73-4
Name: 5-BROMO-2-BENZOXAZOLINONE 97
Article Data: 29
Molecular Structure:
Molecular Structure of 14733-73-4 (5-BROMO-2-BENZOXAZOLINONE  97)
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: HarmfulXn
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.