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| CAS No.: | 88145-89-5 |
|---|---|
| Name: | 6-BROMO-2,4(1H,3H)-QUINAZOLINEDIONE |
| Molecular Structure: | |
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| Formula: | C8H5BrN2O2 |
| Molecular Weight: | 241.044 |
| Synonyms: | 6-Bromo-1H-quinazoline-2,4-dione;6-Bromo-2,4-quinazolinedione; |
| Density: | 1.752 g/cm3 |
| Melting Point: | >300 |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 22 |
| PSA: | 65.72000 |
| LogP: | 0.97890 |
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Specification
The 6-Bromoquinazoline-2,4-dione is an organic compound with the formula C8H5BrN2O2. The systematic name of this chemical is 6-bromoquinazoline-2,4(1H,3H)-dione. With the CAS registry number 88145-89-5, it is also named as 2,4(1H,3H)-quinazolinedione, 6-bromo-. What's more, this chemical should be stored at room temperature.
The other characteristics of 6-Bromoquinazoline-2,4-dione can be summarized as: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.95; (6)ACD/BCF (pH 7.4): 5.93; (7)ACD/KOC (pH 5.5): 124.74; (8)ACD/KOC (pH 7.4): 124.31; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 48.46 cm3; (15)Molar Volume: 137.5 cm3; (16)Polarizability: 19.21×10-24 cm3; (17)Surface Tension: 52.6 dyne/cm; (18)Density: 1.752 g/cm3.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc2ccc1c(C(=O)NC(=O)N1)c2
2. InChI:InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
3. InChIKey:JZDVFUAHGLJVQG-UHFFFAOYAO
4. Std. InChI:InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
5. Std. InChIKey:JZDVFUAHGLJVQG-UHFFFAOYSA-N