CAS 168267-99-0|3-fluoro-4-methylphenylboronic acid|(3-fluoro-4-methylphenyl)boronic acid|(3-fluoro-4-methylphenyl)boronic acid|3-Fluoro-4-methylphenylboronic acid|3-Fluoro-4-methylbenzeneboronic ac...

General Information

Structure

Molecular Formula

C₇H₈BFO₂

Molecular Mass

153.9466232

Exact Mass

154.06013812

Charge

InChI

InChI=1S/C7H8BFO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3

InChIKey

WPVBHUUZDFUIJA-UHFFFAOYSA-N

Canonic Smiles

OB(c1ccc(c(c1)F)C)O

Isomeric Smiles

c1c(c(cc(c1)B(O)O)F)C

Calculated Properties

JChem

Acid pKa

8.714294

H Acceptors

H Donor

LogD (pH = 5.5)

2.2462363

LogD (pH = 7.4)

2.2260427

Log P

2.2465

Molar Refractivity

35.8611

Polarizability

14.9845705

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(3-fluoro-4-methylphenyl)boronic acid

Synonyms

(3-fluoro-4-methylphenyl)boronic acid3-Fluoro-4-methylphenylboronic acid3-Fluoro-4-methylbenzeneboronic acid3-Fluoro-4-methylbenzeneboronic acid3-氟-4-甲基苯硼酸3-Fluoro-4-methylphenylboronic acid3-Fluoro-4-methylbenzeneboronic acid3-Fluoro-4-methylphenylboronic acid3-Fluoro-p-tolylboronic acid

IUPAC Traditional name

3-fluoro-4-methylphenylboronic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

PubChem SID