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Cas Database |
| Name |
2(3H)-Benzoxazolone, 5-chloro-7-nitro- |
EINECS | N/A |
| CAS No. | 811810-67-0 | Density | 1.704 g/cm3 |
| PSA | 91.82000 | LogP | 2.20590 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C7H3ClN2O4 | Boiling Point | N/A |
| Molecular Weight | 214.56272 | Flash Point | N/A |
| Transport Information | N/A | Appearance | off-white solid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-CHLORO-7-NITRO-2(3H)-BENZOXAZOLONE;5-CHLORO-7-NITROBENZO[D]OXAZOL-2(3H)-ONE;5-Chloro-2,3-dihydro-7-nitro-2-oxo-1,3-benzoxazole;5-Chloro-7-nitro-1,3-benzoxazol-2(3H)-one;5-Chloro-7-nitro-2,3-dihydro-1,3-benzoxazol-2-one |
Article Data | 10 |
2(3H)-Benzoxazolone, 5-chloro-7-nitro- Specification
This chemical is called 2(3H)-Benzoxazolone, 5-chloro-7-nitro-, and its systematic name is 5-chloro-7-nitro-3H-1,3-benzoxazol-2-one. With the molecular formula of C7H3ClN2O4, its molecular weight is 214.56272. The CAS registry number of this chemical is 811810-67-0. Additionally, its product categories are Intermediates & Fine Chemicals; Pharmaceuticals. It's an intermediate in the synthesis of Bifeprunox, which is used as an antipsychotic compound.
Other characteristics of the 2(3H)-Benzoxazolone, 5-chloro-7-nitro- can be summarised as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 1.63; (5)#H bond acceptors: 6; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 84.15 Å2; (9)Index of Refraction: 1.646; (10)Molar Refractivity: 45.72 cm3; (11)Molar Volume: 125.8 cm3; (12)Polarizability: 18.12×10-24cm3; (13)Surface Tension: 67.1 dyne/cm; (14)Density: 1.704 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: c1c(cc(c2c1[nH]c(=O)o2)[N+](=O)[O-])Cl
2.InChI: InChI=1/C7H3ClN2O4/c8-3-1-4-6(14-7(11)9-4)5(2-3)10(12)13/h1-2H,(H,9,11)
3.InChIKey: CRZGVTHVMCEWRC-UHFFFAOYAC
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