CAS No.5023-94-9,3-NITROBENZAMIDOXIME Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5023-94-9
Name:	3-NITROBENZAMIDOXIME
Article Data:	27

Formula:	C₇H₇N₃O₃
Molecular Weight:	181.151
Synonyms:	Benzamidoxime,m-nitro- (6CI,7CI,8CI);3-Nitro-N-hydroxybenzamidine;N-Hydroxy-3-nitrobenzamidine;m-Nitrobenzamidoxime;
EINECS:	225-709-4
Density:	1.49 g/cm³
Melting Point:	180-182 °C(Solv: toluene (108-88-3))
Boiling Point:	400.6 °C at 760 mmHg
Flash Point:	196.1 °C
PSA:	104.43000
LogP:	1.91280

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Specification

The CAS register number of Benzenecarboximidamide,N-hydroxy-3-nitro- is 5023-94-9. It also can be called as 3-Nitro-N-hydroxybenzamidine and the IUPAC name about this chemical is N'-hydroxy-3-nitrobenzenecarboximidamide. The molecular formula about this chemical is C₇H₇N₃O₃ and the molecular weight is 181.15. It belongs to the following product category which includes pharmacetical.

Physical properties about Benzenecarboximidamide,N-hydroxy-3-nitro- are: (1)ACD/LogP: 1.06; (2)ACD/LogD (pH 5.5): 1.05; (3)ACD/LogD (pH 7.4): 1.06; (4)ACD/BCF (pH 5.5): 3.71; (5)ACD/BCF (pH 7.4): 3.76; (6)ACD/KOC (pH 5.5): 88.7; (7)ACD/KOC (pH 7.4): 89.79; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 70.65 Å²; (12)Index of Refraction: 1.643; (13)Molar Refractivity: 43.73 cm³; (14)Molar Volume: 120.8 cm³; (15)Polarizability: 17.33x10^-24cm³; (16)Surface Tension: 68.6 dyne/cm; (17)Density: 1.49 g/cm³; (18)Flash Point: 196.1 °C; (19)Enthalpy of Vaporization: 68.71 kJ/mol; (20)Boiling Point: 400.6 °C at 760 mmHg; (21)Vapour Pressure: 3.87E-07 mmHg at 25 °C.

Preparation: this chemical can be prepared by 3-nitro-benzonitrile. This reaction will need reagent of NH₂OH.

Benzenecarboximidamide,N-hydroxy-3-nitro- can be prepared by 3-nitro-benzonitrile.

Uses of Benzenecarboximidamide,N-hydroxy-3-nitro-: it can be used to produce 4-methyl-2-(3-nitrophenyl)pyrimidine 3-oxide with 4,4-dimethoxy-butan-2-one. This reaction will need reagent of TFA and solvent of propan-2-ol. This reaction needs heating and the reaction time is 6 hours. The yield is about 38%.

Benzenecarboximidamide,N-hydroxy-3-nitro- can be used to produce 4-methyl-2-(3-nitrophenyl)pyrimidine 3-oxide with 4,4-dimethoxy-butan-2-one.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(C(=NO)N)c1
(2)InChI: InChI=1/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
(3)InChIKey: ZAIHFKLUPWFUGH-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,11H,(H2,8,9)
(5)Std. InChIKey: ZAIHFKLUPWFUGH-UHFFFAOYSA-N