CAS No.81721-86-0,7-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81721-86-0
Name:	7-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE
Article Data:	35

Formula:	C₈H₆N₂O₄
Molecular Weight:	194.147
Synonyms:	7-Nitro-2H-1,4-benzoxazin-3(4H)-one;7-Nitro-2H-1,4-benzoxazin-3-one;7-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one;7-Nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine;7-Nitro-4H-benzo[1,4]oxazin-3-one;
Density:	1.474 g/cm³
Melting Point:	232-234 °C
Boiling Point:	429.4 °C at 760 mmHg
Flash Point:	213.5 °C
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	84.15000
LogP:	1.58690

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Specification

The CAS register number of 2H-1,4-Benzoxazin-3(4H)-one,7-nitro- is 81721-86-0. It also can be called as 7-Nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine and the systematic name about this chemical is 7-nitro-2H-1,4-benzoxazin-3(4H)-one. The molecular formula about this chemical is C₈H₆N₂O₄ and the molecular weight is 194.14.

Physical properties about 2H-1,4-Benzoxazin-3(4H)-one,7-nitro- are: (1)ACD/LogP: 1.37; (2)ACD/LogD (pH 5.5): 1.37; (3)ACD/LogD (pH 7.4): 1.37; (4)ACD/BCF (pH 5.5): 6.42; (5)ACD/BCF (pH 7.4): 6.42; (6)ACD/KOC (pH 5.5): 131.7; (7)ACD/KOC (pH 7.4): 131.68; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 75.36 Å²; (12)Index of Refraction: 1.606; (13)Molar Refractivity: 45.44 cm³; (14)Molar Volume: 131.6 cm³; (15)Polarizability: 18.01x10^-24cm³; (16)Surface Tension: 57.9 dyne/cm; (17)Density: 1.474 g/cm³; (18)Flash Point: 213.5 °C; (19)Enthalpy of Vaporization: 68.47 kJ/mol; (20)Boiling Point: 429.4 °C at 760 mmHg; (21)Vapour Pressure: 1.4E-07 mmHg at 25 °C.

Preparation: this chemical can be prepared by bromoacetic acid ethyl ester and 2-amino-5-nitro-phenol. This reaction will need reagent of potassium fluoride and solvent of dimethylformamide. The reaction time is 6 hours with reaction temperature of 50 - 60 °C. The yield is about 82%.

2H-1,4-Benzoxazin-3(4H)-one,7-nitro- can be prepared by bromoacetic acid ethyl ester and 2-amino-5-nitro-phenol.

Uses of 2H-1,4-Benzoxazin-3(4H)-one,7-nitro-: it can be used to produce 7-amino-4H-benz[1,4]oxazin-3-one. The yield is about 43%.

2H-1,4-Benzoxazin-3(4H)-one,7-nitro- can be used to produce 7-amino-4H-benz[1,4]oxazin-3-one.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc1c(OCC(=O)N1)c2
(2)InChI: InChI=1/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
(3)InChIKey: YVGHCFMAEHXPBH-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
(5)Std. InChIKey: YVGHCFMAEHXPBH-UHFFFAOYSA-N