2H-1,4-Benzoxazin-3(4H)-one,6-bromo- (24036-52-0)

The 6-Bromo-2H-1,4-benzoxazin-3(4H)-one, with CAS registry number 24036-52-0, has the systematic name of 6-bromo-2H-1,4-benzoxazin-3(4H)-one. And the chemical formula of this chemical is C₈H₆BrNO₂. This chemical should stored in cool, dry place in tightly closed containers.

Physical properties of 6-Bromo-2H-1,4-benzoxazin-3(4H)-one: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 19; (7)ACD/KOC (pH 5.5): 286; (8)ACD/KOC (pH 7.4): 286; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 46.589 cm³; (15)Molar Volume: 136.021 cm³; (16)Polarizability: 18.47×10^-24cm³; (17)Surface Tension: 47.598 dyne/cm; (18)Enthalpy of Vaporization: 62.445 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 6-Bromo-2H-1,4-benzoxazin-3(4H)-one irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2OCC(=O)Nc2c1
(2)InChI: InChI=1/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
(3)InChIKey: UQCFMEFQBSYDHY-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
(5)Std. InChIKey: UQCFMEFQBSYDHY-UHFFFAOYSA-N