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| CAS No.: | 23139-02-8 |
|---|---|
| Name: | 1-Methyl-1-nitroso-3-(p-bromophenyl)urea |
| Molecular Structure: | |
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| Formula: | C8H8BrN3O2 |
| Molecular Weight: | 258.074 |
| Synonyms: | Urea,3-(p-bromophenyl)-1-methyl-1-nitroso- (8CI);1-Methyl-1-nitroso-3-(p-bromophenyl)urea;1-Methyl-3-(p-bromophenyl)-1-nitrosourea; |
| Density: | 1.61g/cm3 |
| Boiling Point: | 49.3°C (rough estimate) |
| PSA: | 61.77000 |
| LogP: | 2.66720 |
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Specification
This chemical is called 3-(p-Bromophenyl)-1-methyl-1-nitrosourea, and it can also be named as 1-Methyl-3-(4-bromophenyl)-1-nitrosourea. With the molecular formula of C8H8BrN3O2, its molecular weight is 258.07202. The CAS registry number of this chemical is 23139-02-8, and its classification codes are Mutation data; Tumor data. In addition, this chemical is often used as extinguishing agent, and it should be stored at low and dry temperature.
Other characteristics of the 3-(p-Bromophenyl)-1-methyl-1-nitrosourea can be summarised as followings: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.2; (6)ACD/BCF (pH 7.4): 124.2; (7)ACD/KOC (pH 5.5): 1097.98; (8)ACD/KOC (pH 7.4): 1097.95; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.98 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 56 cm3; (15)Molar Volume: 159.3 cm3; (16)Polarizability: 22.2×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.61 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(NC(=O)N(N=O)C)cc1
2.InChI: InChI=1/C8H8BrN3O2/c1-12(11-14)8(13)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,13)
3.InChIKey: XSHFAQXUVMJKGJ-UHFFFAOYAG