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1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl-

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Name

1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl-

EINECS N/A
CAS No. 84547-84-2 Density 1.93 g/cm3
PSA 55.12000 LogP 0.88080
Solubility N/A Melting Point 235-236 °C
Formula C5H5BrN2O2 Boiling Point 347.4 °C at 760 mmHg
Molecular Weight 205.011 Flash Point 163.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 84547-84-2 (4-bromo-1-methylpyrazole-3-carboxy acid) Hazard Symbols N/A
Synonyms

Pyrazole-5-carboxylicacid, 4-bromo-1-methyl- (6CI);1-Methyl-4-bromopyrazole-5-carboxylic acid;4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid;4-Bromopyrazole-1-methyl-5-carboxylic acid;4-Bromo-1-methylpyrazole-3-carboxy acid;

Article Data 7

1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl- Specification

The 1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl-, with the CAS registry number 84547-84-2, is also known as 4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C5H5BrN2O2 and molecular weight is 205.01. What's more, its systematic name is called 4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid.

Physical properties about 1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl- are: (1) ACD/LogP: 0.25; (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: 4; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 1; (10) Polar Surface Area: 44.12 Å2; (11) Index of Refraction: 1.658; (12) Molar Refractivity: 39.11 cm3; (13) Molar Volume: 106.1 cm3; (14) Surface Tension: 58.7 dyne/cm; (15) Density: 1.93 g/cm3; (16) Flash Point: 163.9 °C; (17) Enthalpy of Vaporization: 62.44 kJ/mol; (18) Boiling Point: 347.4 °C at 760 mmHg; (19) Vapour Pressure: 2.03E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cnn(c1C(=O)O)C
(2) InChI: InChI=1/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
(3) InChIKey: YXIJCAVZGBGUKM-UHFFFAOYAU

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