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331646-98-1

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Basic Information
CAS No.: 331646-98-1
Name: 8-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione
Article Data: 8
Molecular Structure:
Molecular Structure of 331646-98-1 (8-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione)
Formula: C8H4BrNO3
Molecular Weight: 242.029
Synonyms: 3-Bromoisatoicanhydride;
EINECS: 675-968-6
Density: 1.826 g/cm3
PSA: 63.07000
LogP: 1.24380
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Specification

The 3-Bromoisatoic anhydride with the CAS registry number of  33171-05-0 is also called 8-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione. The other registry number is CB3185160. Its systematic name is 8-Bromo-1H-3,1-benzoxazine-2,4-dione. In addition, the molecular formula is C8H4BrNO3 and formula weight is 242.03g/mol.

Physical properties about this chemical are: (1)ACD/LogP:  1.59; (2)ACD/LogD (pH 5.5): 1.59; (3)ACD/LogD (pH 7.4): 1.59; (4)#H bond acceptors: 4; (5) #H bond donors: 1; (6) Polar Surface Area: 55.4 Å2; (7)Index of Refraction: 1.622; (8) Molar Refractivity: 46.71 cm3; (9)Molar Volume: 132.5 cm3; (10) Polarizability: 18.52 ×10-24cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.826 g/cm3.

You can still convert the following datasinto molecular structure:
(1)SMILES: O=C2OC(=O)Nc1c2cccc1Br
(2)InChI: InChI=1/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
(3)InChIKey: YRJWMRDVBYWGKK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H4BrNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
(5)Std. InChIKey: YRJWMRDVBYWGKK-UHFFFAOYSA-N