Product Name

  • Name

    1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester

  • EINECS
  • CAS No. 81190-89-8
  • Article Data2
  • CAS DataBase
  • Density 1.781 g/cm3
  • Solubility
  • Melting Point
  • Formula C5H5BrN2O2
  • Boiling Point 318 °C at 760 mmHg
  • Molecular Weight 205.011
  • Flash Point 146.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 81190-89-8 (1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester)
  • Hazard Symbols
  • Synonyms Methyl 4-bromo-1H-pyrazole-5-carboxylate;
  • PSA 54.98000
  • LogP 0.95880

4-Bromo-1H-pyrazole-3-carboxylic acid methyl ester Specification

The 1H-Pyrazole-3-carboxylicacid, 4-bromo-, methyl ester, with the CAS registry number 81190-89-8, is also known as 4-Bromopyrazole-3-carboxylic acid methyl ester. It belongs to the product categories of Building Blocks; Pyrazole. This chemical's molecular formula is C5H5BrN2O2 and molecular weight is 205.0094. What's more, both its IUPAC name and systematic name are the same which is called Methyl 4-bromo-1H-pyrazole-5-carboxylate.

Physical properties about 1H-Pyrazole-3-carboxylicacid, 4-bromo-, methyl ester are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.82; (6)ACD/BCF (pH 7.4): 1.81; (7)ACD/KOC (pH 5.5): 53.41; (8)ACD/KOC (pH 7.4): 53.18; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 38.24 cm3; (15)Molar Volume: 115 cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.781 g/cm3; (18)Flash Point: 146.1 °C; (19)Enthalpy of Vaporization: 55.94 kJ/mol; (20)Boiling Point: 318 °C at 760 mmHg; (21)Vapour Pressure: 0.000372 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cnnc1C(=O)OC
(2) InChI: InChI=1/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
(3) InChIKey: KWQDACZQHJCUNK-UHFFFAOYAE

Related Products

Hot Products

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View