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Home > Bromides > 1232838-31-1
1232838-31-1 | 1H-Pyrazole-3-carboxylic acid, 4-bromo-5-methyl-, methyl ester
CAS No: 1232838-31-1 Catalog No: AG000K95 MDL No:MFCD08056667
Product Description
Catalog Number:
AG000K95
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 4-bromo-5-methyl-, methyl ester
CAS Number:
1232838-31-1
Molecular Formula:
C6H7BrN2O2
Molecular Weight:
219.0360
MDL Number:
MFCD08056667
IUPAC Name:
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
InChI:
InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChI Key:
QOTBTHHHTJJTRR-UHFFFAOYSA-N
SMILES:
COC(=O)c1n[nH]c(c1Br)C
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.969g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.038g/mol
Monoisotopic Mass:
217.969g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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