CAS No.81721-87-1,6-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81721-87-1
Name:	6-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE
Article Data:	41

Formula:	C₈H₆N₂O₄
Molecular Weight:	194.147
Synonyms:	6-Nitro-2h-1,4-benzoxazin-3(4h)-one;6-Nitro-4h-benzo[1,4]oxazin-3-one;SALOR-INT L168017-1EA;
Density:	1.474 g/cm³
Melting Point:	236-240 °C
Boiling Point:	424.3 °C at 760 mmHg
Flash Point:	210.4 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	84.15000
LogP:	1.58690

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Specification

The CAS register number of 2H-1,4-Benzoxazin-3(4H)-one, 6-nitro- is 81721-87-1. It also can be called as 6-Nitro-4h-benzo[1,4]oxazin-3-one and the systematic name about this chemical is 6-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, 6-nitro- are: (1)ACD/LogP: 1.04; (2)ACD/LogD (pH 5.5): 1.04; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 3.62; (5)ACD/BCF (pH 7.4): 3.62; (6)ACD/KOC (pH 5.5): 87.36; (7)ACD/KOC (pH 7.4): 87.35; (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: 210.4 °C; (19)Enthalpy of Vaporization: 67.87 kJ/mol; (20)Boiling Point: 424.3 °C at 760 mmHg; (21)Vapour Pressure: 2.09E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing. 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)c2ccc1OCC(=O)Nc1c2
(2)InChI: InChI=1/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
(3)InChIKey: UNYXDJBNODSRRC-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H6N2O4/c11-8-4-14-7-2-1-5(10(12)13)3-6(7)9-8/h1-3H,4H2,(H,9,11)
(5)Std. InChIKey: UNYXDJBNODSRRC-UHFFFAOYSA-N