3-Propoxyphenylboronic Acid

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Product Information

Molecular Formula
C9H13O3B
Molecular Weight
180.01
Description
Reactant for: Copper-catalyzed asymmetric conjugate reduction; Preparation of sphingosine-1-phosphate receptor subtype-1 agonists.
Synonyms
(3-propoxyphenyl)boronic acid; (3-propoxyphenyl)boronic acid
IUPAC Name
(3-propoxyphenyl)boronic acid
SMILES
B(C1=CC(=CC=C1)OCCC)(O)O
InChI
InChI=1S/C9H13BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7,11-12H,2,6H2,1H3
InChI Key
SRSWMXFANVKOFH-UHFFFAOYSA-N
Boiling Point
339.4 °C at 760 mmHg
Melting Point
99-106 °C (lit.)
Density
1.1 g/cm3
Appearance
Off-white solid
LogP
0.15520

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
180.0957744 g/mol
Monoisotopic Mass
180.0957744 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
141
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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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