CAS No.4598-86-1,1-METHYL-4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4598-86-1
Name:	1-METHYL-4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID
Article Data:	13

Formula:	C₅H₅N₃O₄
Molecular Weight:	171.112
Synonyms:	TIMTEC-BB SBB000167;ART-CHEM-BB B000135;1-METHYL-4-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID;AKOS B000135;Albb-004724;1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)
Density:	1.72g/cm³
Melting Point:	170-173 °C
Boiling Point:	399 °C at 760 mmHg
Flash Point:	195.1 °C
Hazard Symbols:	Xi
PSA:	100.94000
LogP:	0.54970

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Specification

The 1H-Pyrazole-3-carboxylicacid, 1-methyl-4-nitro- has CAS registry number 4598-86-1. This chemical's molecular formula is C₅H₅N₃O₄ and molecular weight is 171.11. What's more, its IUPAC name is 1-methyl-4-nitropyrazole-3-carboxylic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Pyrazole-3-carboxylicacid, 1-methyl-4-nitro- are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.6; (4)ACD/LogD (pH 7.4): -3.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 100.94 Å²; (13)Flash Point: 195.1 °C; (14)Enthalpy of Vaporization: 68.52 kJ/mol; (15)Boiling Point: 399 °C at 760 mmHg; (16)Vapour Pressure: 4.39E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-1H-pyrazole-3-carboxylic acid at the temperature of 80°C. This reaction will need reagents 99 percent HNO₃, 20 percent oleum. The reaction time is 3 hours. The yield is about 81%.

1H-Pyrazole-3-carboxylicacid, 1-methyl-4-nitro- can be prepared by 1-methyl-1H-pyrazole-3-carboxylic acid at the temperature of 80°C

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(nn(c1)C)C([O-])=O
(2)Std. InChI: InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)/p-1
(3)Std. InChIKey: OMMBYRSUPXNTEK-UHFFFAOYSA-M