CAS 867256-77-7|4-Carboxy-3-fluorobenzeneboronic acid, pinacol ester 98%|2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid|2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid|2-F...

General Information

Structure

Molecular Formula

C₁₃H₁₆BFO₄

Molecular Mass

266.0731432

Exact Mass

266.11256761

Charge

InChI

InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H,16,17)

InChIKey

BZWWFDHWZHGLFH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O1B(c2ccc(c(c2)F)C(=O)O)OC(C1(C)C)(C)C

Calculated Properties

JChem

Acid pKa

2.8124132

H Acceptors

H Donor

LogD (pH = 5.5)

0.90931785

LogD (pH = 7.4)

-0.074447766

Log P

3.5558

Molar Refractivity

63.1857

Polarizability

26.047518

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Carboxy-3-fluorobenzeneboronic acid, pinacol ester 98%2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid4-羧基-3-氟苯硼酸频哪酯4-Carboxy-3-fluorophenylboronic acid pinacol ester2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid4-Carboxy-3-fluorobenzeneboronic acid pinacol ester

IUPAC name

2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

IUPAC Traditional name

2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09027284

CAS Number

867256-77-7

PubChem SID

162085708