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5-Nitro-3-pyrazolecarboxylic acid

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Name

5-Nitro-3-pyrazolecarboxylic acid

EINECS N/A
CAS No. 198348-89-9 Density 1.84 g/cm3
PSA 111.80000 LogP 0.53930
Solubility N/A Melting Point 188-190 °C(lit.)
Formula C4H3N3O4 Boiling Point 509.568 °C at 760 mmHg
Molecular Weight 157.086 Flash Point 261.977 °C
Transport Information N/A Appearance off-white to light yellow crystalline powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 198348-89-9 (5-Nitro-3-pyrazolecarboxylic acid) Hazard Symbols IrritantXi
Synonyms

5-Nitro-1H-pyrazole-3-carboxylicacid;

 

5-Nitro-3-pyrazolecarboxylic acid Specification

The IUPAC name of 5-Nitro-3-pyrazolecarboxylic acid is 3-Nitro-1H-pyrazole-5-carboxylic acid. With the CAS registry number 198348-89-9, it is also named as 5-Nitro-1H-pyrazole-3-carboxylic acid. The product's categories are Carboxylicacid; Pyrazole series. In addition, its molecular formula is C4H3N3O4 and its molecular weight is 157.08. Besides, this chemical is off-white to light yellow crystalline powder which should be stored in a cool and dry place at 0-6 °C.

The other characteristics of 5-Nitro-3-pyrazolecarboxylic acid can be summarized as: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 7; (8)H bond donors: 2; (9)Freely Rotating Bonds: 2; (10)Polar Surface Area: 111.8 Å2; (11)Index of Refraction: 1.68; (12)Molar Refractivity: 32.253 cm3; (13)Molar Volume: 85.351 cm3; (14)Polarizability: 12.786×10-24cm3; (15)Surface Tension: 113.587 dyne/cm; (16)Density: 1.84 g/cm3; (17)Flash Point: 261.977 °C; (18)Melting Point: 188-190 °C; (19)Enthalpy of Vaporization: 82.143 kJ/mol; (20)Boiling Point: 509.568 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 5-Nitro-3-pyrazolecarboxylic acid is irritating to eyes, respiratory system and skin. Please wear suitable gloves and eye / face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1c(n[nH]c1[N+](=O)[O-])C(=O)O
(2)InChI:InChI=1/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
(3)InChIKey:HKYHBMLIEAMWRO-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
(5)Std. InChIKey:HKYHBMLIEAMWRO-UHFFFAOYSA-N

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