4-Propylphenylboronic Acid
Product Information
Molecular Formula
C9H13O2B
Molecular Weight
164.01
Description
Reactant for: Palladium/carbon-catalyzed Suzuki coupling reactions; Preparation of biologically and pharmacologically active molecules.
Synonyms
(4-propylphenyl)boronic acid; (4-propylphenyl)boronic acid
IUPAC Name
(4-propylphenyl)boronic acid
SMILES
B(C1=CC=C(C=C1)CCC)(O)O
InChI
InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChI Key
WLCGYIWOKVWFLB-UHFFFAOYSA-N
Boiling Point
299.1 °C / 760 mmHg
Melting Point
89-97 °C (lit.)
Purity
98 %
Density
1.05 ± 0.1 g/mL (predicted)
Appearance
White to off-white powder
Storage
Keep in dark place. Sealed in dry. Room temperature.
LogP
0.31890
Safety Information
Hazards
H413
Precautionary Statement
P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
164.1008598 g/mol
Monoisotopic Mass
164.1008598 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
120
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
