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5579-85-1

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Basic Information
CAS No.: 5579-85-1
Name: bromchlorenone
Article Data: 5
Molecular Structure:
Molecular Structure of 5579-85-1 (bromchlorenone)
Formula: C7H3 Br Cl N O2
Molecular Weight: 248.463
Synonyms: 2-Benzoxazolinone,6-bromo-5-chloro- (6CI,7CI,8CI); 6-Bromo-5-chloro-2-benzoxazolinone;Bromchlorenone; NSC 24970; Vinyzene
EINECS: 226-967-0
Density: 1.907g/cm3
Melting Point: 204.5°C
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Moderately toxic by ingestion and skin contact. When heated to decomposition it emits very toxic fumes of Cl−, Br−, and NOx.
PSA: 46.00000
LogP: 2.53700
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Chemistry

Product Name: Bromchlorenone (CAS NO.5579-85-1)


Molecular Formula: C7H3BrClNO2
Molecular Weight: 248.46g/mol
Mol File: 5579-85-1.mol
Einecs: 226-967-0
Density: 1.907g/cm3
Surface Tension: 54.7 dyne/cm
XLogP3-AA: 2.5
H-Bond Donor: 1
H-Bond Acceptor: 2
IUPAC Name: 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one
Canonical SMILES: C1=C2C(=CC(=C1Cl)Br)OC(=O)N2
InChI: InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11) 
InChIKey: KVAWWXSLBDVXHJ-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 222mg/kg (222mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 340, 1964.
mouse LD50 oral 871mg/kg (871mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 340, 1964.
rabbit LD50 skin > 3160mg/kg (3160mg/kg)   Hazelton Laboratories, Reports. Vol. -, Pg. -, 1962.
rat LD50 oral 500mg/kg (500mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 341, 1964.

Safety Profile

Moderately toxic by ingestion and skin contact. When heated to decomposition it emits very toxic fumes of Cl−, Br−, and NOx.

Specification

 Bromchlorenone ,its CAS NO. is 5579-85-1,the synonyms is 6-Bromo-5-chloro-2-benzoxazolinone ; 6-Bromo-5-chlorobenzoxazolone ; BRN 0645274 ; Bromchlorenonum ; Vinyzene ; 2(3H)-Benzoxazolone, 6-bromo-5-chloro- ; 2-Benzoxazolinone, 6-bromo-5-chloro- .