CAS 445303-09-3|2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane|4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester|2-[4-Chloro-3-(trifluoromethyl)phenyl]-4...

General Information

Structure

Molecular Formula

C₁₃H₁₅BClF₃O₂

Molecular Mass

306.5162096

Exact Mass

306.08057246

Charge

InChI

InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h5-7H,1-4H3

InChIKey

VBNMWVUQPRYIIM-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(c2cc(c(cc2)Cl)C(F)(F)F)OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.3012

LogD (pH = 7.4)

5.3012

Log P

5.3012

Molar Refractivity

66.4916

Polarizability

27.028494

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Synonyms

4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester2-[4-Chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride4-CHLORO-3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

IUPAC name

2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID