6-NITRO BENZOXAZOLINONE

The 6-Nitrobenzoxazole-2(3H)-one with cas registry number of 4694-91-1, belongs to the following product categories: (1)Building Blocks; (2)Heterocyclic Building Blocks; (3)Oxazoles. It has other registry number 32850-87-6. And it is also named 6-nitrobenzoxazol-2(3H)-one. Its IUPAC name is 6-nitro-3H-1,3-benzoxazol-2-one.

Physical properties about this chemical are: (1)XLogP3: 1; (2)H-Bond:Donor 1; (3)H-Bond Acceptor: 4; (4)Rotatable Bond Count: 0; (5)Tautomer Count: 2; (6)Exact Mass: 180.017107; (7)MonoIsotopic Mass: 180.017107; (8)Topological Polar Surface Area: 84.2; (9)Heavy Atom Count: 13; (10)Formal Charge: 0; (11)Complexity: 249; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count:0; (17)Covalently-Bonded Unit Count: 1.

Preparation: this chemical can be prepared by (2-hydroxy-4-nitro-phenyl)-urea. The reaction time is 60 min with reaction temperature of 180 ℃. The yield is about 70%.

Uses of 6-Nitrobenzoxazole-2(3H)-one:  it can be used to produce 6-nitro-3H-benzooxazole-2-thione in 5 hour(s). It will need reagent 2,4-bis<4-methoxyphenyl>1,3,2,4-dithiaphosphetane 2,4-bis-sulfide. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
The 6-Nitrobenzoxazole-2(3H)-one irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)InChI: InChI=1/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10);
(2)Smiles: [N+](=O)([O-])c1cc2c(cc1)[nH]c(=O)o2