4-Carboxy-2-fluorophenylboronic Acid Pinacol Ester

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Product Information

Molecular Formula:
C13H16FO4B
Molecular Weight:
266.07
Description
4-Carboxy-2-fluorophenylboronic Acid Pinacol Ester (CAS# 1050423-87-4) is a useful research chemical.
Synonyms
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Name
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-6-5-8(11(16)17)7-10(9)15/h5-7H,1-4H3,(H,16,17)
InChI Key
JSQNZNXVVRPGTD-UHFFFAOYSA-N
Melting Point
199-204 °C
Flash Point
Not applicable
Purity
97 %
LogP
1.82310

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, 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
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
266.1125673 g/mol
Monoisotopic Mass
266.1125673 g/mol
Topological Polar Surface Area
55.8Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
356
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

Patents

Publication Number Title Priority Date
WO-2021008441-A1 Btk inhibitor containing 5-azaspiroheptane 2019-07-12
CN-112209934-A BTK inhibitors containing azaspiroheptanes 2019-07-12
CN-113993871-A BTK inhibitors containing 5-azaspiroheptane 2019-07-12
WO-2020201041-A2 Glucose sensitive insulin derivatives 2019-03-29
TW-202102253-A Glucose sensitive insulin derivatives 2019-03-29
TW-I717245-B Glucose sensitive insulin derivatives 2019-03-29
AU-2020255195-A1 Glucose sensitive insulin derivatives 2019-03-29
TW-202112397-A Glucose sensitive insulin derivatives 2019-03-29
CN-113646329-A Glucose-sensitive insulin derivatives 2019-03-29
EP-3946363-A2 Glucose sensitive insulin derivatives 2019-03-29
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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