1-ethylpyrazole-4-boronic acid
Product Information
Molecular Formula
C5H9N2O2B
Molecular Weight
139.95
Description
1-Ethylpyrazole-4-boronic Acid (CAS# 847818-56-8) is a useful research chemical.
Synonyms
(1-ethyl-4-pyrazolyl)boronic acid; (1-ethylpyrazol-4-yl)boronic acid
IUPAC Name
(1-ethylpyrazol-4-yl)boronic acid
SMILES
B(C1=CN(N=C1)CC)(O)O
InChI
InChI=1S/C5H9BN2O2/c1-2-8-4-5(3-7-8)6(9)10/h3-4,9-10H,2H2,1H3
InChI Key
IIBSDEGSGLVNOY-UHFFFAOYSA-N
Flash Point
Not applicable
LogP
-1.41720
Safety Information
Hazards
H318
Precautionary Statement
P280 - P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
140.0757077 g/mol
Monoisotopic Mass
140.0757077 g/mol
Topological Polar Surface Area
58.3Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
112
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
