CAS No.20829-97-4,5-NITROISATOIC ANHYDRIDE, TECH. Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20829-97-4
Name:	5-NITROISATOIC ANHYDRIDE, TECH.
Article Data:	5

Formula:	C₈H₄N₂O₅
Molecular Weight:	208.13
Synonyms:	6-Nitroisatoicanhydride;
Density:	1.623 g/cm³
Melting Point:	265-266°C (dec.)
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	108.89000
LogP:	0.91270

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Specification

The 2H-3,1-Benzoxazine-2,4(1H)-dione,5-nitro-, with the CAS registry number 20829-97-4, is also known as 6-Nitroisatoicanhydride. It belongs to the product categories of Anilines, Aromatic Amines and Nitro Compounds. This chemical's molecular formula is C₈H₄N₂O₅ and molecular weight is 208.1278. What's more, its systematic name and its IUPAC name are the same which is called 5-Nitro-1H-3,1-benzoxazine-2,4-dione.

Physical properties about 2H-3,1-Benzoxazine-2,4(1H)-dione,5-nitro- are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)ACD/BCF (pH 5.5): 1.79; (6)ACD/BCF (pH 7.4): 1.78; (7)ACD/KOC (pH 5.5): 52.75; (8) ACD/KOC (pH 7.4): 52.4; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 92.43 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 45.57 cm³; (15)Molar Volume: 128.1 cm³; (16)Surface Tension: 68.2 dyne/cm; (17)Density: 1.623 g/cm³.

When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing; gloves and eye/face protection. And in case of contacting with eyes, you should rise immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cccc1c2C(=O)OC(=O)N1
(2) InChI: InChI=1/C8H4N2O5/c11-7-6-4(9-8(12)15-7)2-1-3-5(6)10(13)14/h1-3H,(H,9,12)
(3) InChIKey: BGBLNERNAKQTDN-UHFFFAOYAC