CAS 1002727-88-9|2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane|6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman|2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetr...

General Information

Structure

Molecular Formula

C₁₅H₂₁BO₃

Molecular Mass

260.13644

Exact Mass

260.15837493

Charge

InChI

InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10H,5-6,9H2,1-4H3

InChIKey

NDSHAELUPJMEBM-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCCO2

Isomeric Smiles

B1(c2cc3c(cc2)OCCC3)OC(C)(C(O1)(C)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.0257

LogD (pH = 7.4)

4.0257

Log P

4.0257

Molar Refractivity

70.0869

Polarizability

29.39335

Polar Surface Area

27.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

IUPAC Traditional name

2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Synonyms

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneChroman-6-boronic acid, pinacol ester3,4-Dihydro-2H-chromene-6-boronic acid, pinacol ester3,4-Dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-chromene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties