Name: 3-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
SKU: 40704-11-8

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Basic Information

Molecular Structure:
CAS No.:	40704-11-8
Name:	3-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Article Data:	10

Formula:	C₅H₆N₂O₂
Molecular Weight:	126.115
Synonyms:	1H-3-Methylpyrazole-4-carboxylicacid;3-Methyl-1H-pyrazole-4-carboxylic acid;3-Methylpyrazole-4-carboxylicacid;
Density:	1.404 g/cm³
Melting Point:	225-230 °C (dec.)(lit.)
Boiling Point:	384.2 °C at 760 mmHg
Flash Point:	186.1 °C
Hazard Symbols:	Xi
PSA:	65.98000
LogP:	0.41630

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Specification

The CAS register number of 1H-Pyrazole-4-carboxylicacid, 3-methyl- is 40704-11-8. It also can be called as 3-methyl-1H-pyrazole-4-carboxylic acid and the systematic name about this chemical is 5-methyl-1H-pyrazole-4-carboxylic acid. The molecular formula about this chemical is C₅H₆N₂O₂ and the molecular weight is 126.11. It belongs to the following product categories which include Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles and so on.

Physical properties about 1H-Pyrazole-4-carboxylicacid, 3-methyl- are: (1)ACD/LogP: 0.45; (2)ACD/LogD (pH 5.5): -1.36; (3)ACD/LogD (pH 7.4): -2.59; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.12Å²; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 30.53 cm³; (14)Molar Volume: 89.7 cm³; (15)Polarizability: 12.1x10^-24cm³; (16)Surface Tension: 71.1 dyne/cm; (17)Enthalpy of Vaporization: 66.75 kJ/mol; (18)Boiling Point: 384.2 °C at 760 mmHg; (19)Vapour Pressure: 1.37E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cnnc1C
(2)InChI: InChI=1/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
(3)InChIKey: HLYYXPDTFLUERX-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
(5)Std. InChIKey: HLYYXPDTFLUERX-UHFFFAOYSA-N