CAS 95752-86-6|2-Formylbenzeneboronic acid 2,2-dimethylpropanediol-1,3 cyclic ester|2-Formylbenzeneboronic acid, neopentyl glycol ester 95%|2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde|2-(5,...

General Information

Structure

Molecular Formula

C₁₂H₁₅BO₃

Molecular Mass

218.0567

Exact Mass

218.11142474

Charge

InChI

InChI=1S/C12H15BO3/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-7H,8-9H2,1-2H3

InChIKey

BJRXNDLMZZAOAB-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccccc1B1OCC(CO1)(C)C

Isomeric Smiles

B1(c2c(cccc2)C=O)OCC(CO1)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.7533

LogD (pH = 7.4)

3.7533

Log P

3.7533

Molar Refractivity

57.8078

Polarizability

24.051018

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-Formylbenzeneboronic acid 2,2-dimethylpropanediol-1,3 cyclic ester2-Formylbenzeneboronic acid, neopentyl glycol ester 95%2-醛基苯硼酸新戊二醇酯2-Formylbenzeneboronic acid neopentyl glycol ester2-Formylphenylboronic acid neopentyl glycol ester2-Boronobenzaldehyde neopentyl glycol ester

IUPAC name

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde

IUPAC Traditional name

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzaldehyde

Names and Identifiers

Registration numbers

MDL Number

MFCD04039025

CAS Number

95752-86-6

PubChem CID

4197994