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2(3H)-Benzoxazolethione,6-bromo- (24316-84-5)

Identification
Name:2(3H)-Benzoxazolethione,6-bromo-
Synonyms:2-Benzoxazolinethione,6-bromo- (8CI); 6-Bromo-2(3H)-benzoxazolethione; 6-Bromo-2-benzoxazolinethione;6-Bromo-2-thioxobenzoxazoline
CAS:24316-84-5
Molecular Formula: C7H4 Br N O S
Molecular Weight: 230.08
InChI: InChI=1/C7H4BrNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
Molecular Structure: (C7H4BrNOS) 2-Benzoxazolinethione,6-bromo- (8CI); 6-Bromo-2(3H)-benzoxazolethione; 6-Bromo-2-benzoxazolinethione...
Properties
Density:1.92
Refractive index:1.767
Specification:

The 6-Bromo-2(3H)-benzoxazolethione with cas registry number of 24316-84-5, is also called 2-Benzoxazolinethione,6-bromo- (8CI); 6-Bromo-2-benzoxazolinethione.

Physical properties of 6-Bromo-2(3H)-benzoxazolethione: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.798; (4)ACD/LogD (pH 7.4): 1.798; (5)ACD/BCF (pH 5.5): 13.698; (6)ACD/BCF (pH 7.4): 13.683; (7)ACD/KOC (pH 5.5): 226.593; (8)ACD/KOC (pH 7.4): 226.34; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 53.35 Å2; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 49.557 cm3; (15)Molar Volume: 119.602 cm3; (16)Polarizability: 19.646×10-24cm3; (17)Surface Tension: 80.888 dyne/cm; (18)Enthalpy of Vaporization: 54.852 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:c1cc2c(cc1Br)oc(=S)[nH]2; (2)InChI:InChI=1/C7H4BrNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11); (3)InChIKey:LKVJXYIGFOTPGN-UHFFFAOYAF; (4)Std. InChI:InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11); (5)Std. InChIKey:LKVJXYIGFOTPGN-UHFFFAOYSA-N.

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