CAS 171364-80-0|CAS 17136-80-0|4-(Methoxycarbonyl)benzeneboronic acid, pinacol ester|Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate|methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benz...

General Information

Structure

Molecular Formula

C₁₄H₁₉BO₄

Molecular Mass

262.10926

Exact Mass

262.13763949

Charge

InChI

InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

InChIKey

REIZEQZILPXYKS-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.048

LogD (pH = 7.4)

4.048

Log P

4.048

Molar Refractivity

67.7384

Polarizability

28.41898

Polar Surface Area

44.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(Methoxycarbonyl)benzeneboronic acid, pinacol esterMethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate4-Carbomethoxyphenylboronic acid pinacol ester4-Methoxycarbonylphenylboronic acid pinacol ester4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸甲酯4-甲氧基羰基苯硼酸频哪醇酯4-甲氧羰基苯硼酸频哪醇酯Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

IUPAC Traditional name

methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

IUPAC name

methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Names and Identifiers

Registration numbers

CAS Number

171364-80-017136-80-0

PubChem SID

24881534162039715

MDL Number

MFCD02179438