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| CAS No.: | 77603-45-3 |
|---|---|
| Name: | 6-BROMOISATIN |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H4BrNO3 |
| Molecular Weight: | 242.029 |
| Synonyms: | Isatoicanhydride, 6-bromo- (6CI);5-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione;6-bromo-2H-3,1-benzoxazine-2,4(1H)-dione;6-Bromo isatinic anhydride;6-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione;2H-3,1-Benzoxazine-2,4(1H)-dione, 6-bromo-;5-Bromoisatoic anhydride;6-Bromo-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione; |
| Density: | 1.826 g/cm3 |
| Melting Point: | 99-103oC |
| Hazard Symbols: |
 Xn
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| Risk Codes: | R22; R36/38 |
| PSA: | 46.17000 |
| LogP: | 1.72190 |
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- Total:28 Page 1 of 1 1
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Specification
The 6-Bromo isatinic anhydride, with the CAS registry number 77603-45-3, has the systematic name of 6-bromo-2H-3,1-benzoxazine-2,4(1H)-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H4BrNO3.
The characteristics of 6-Bromo isatinic anhydride are as followings: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.07; (6)ACD/BCF (pH 7.4): 11.02; (7)ACD/KOC (pH 5.5): 194.5; (8)ACD/KOC (pH 7.4): 193.76; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 46.71 cm3; (15)Molar Volume: 132.5 cm3; (16)Polarizability: 18.52×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.826 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc1c(C(=O)OC(=O)N1)c2
(2)InChI: InChI=1/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
(3)InChIKey: DXSMYDSFWCOSFM-UHFFFAOYAG