CAS 387350-55-2|CAS 721-13-1|(2E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid|3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-(2E)-propenoic acid|(2E)-3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2...

General Information

Structure

Molecular Formula

C₁₀H₆F₂O₄

Molecular Mass

228.1490464

Exact Mass

228.02341511

Charge

InChI

InChI=1S/C10H6F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1-5H,(H,13,14)/b4-2+

InChIKey

KODLBMVQFGJDOK-DUXPYHPUSA-N

Canonic Smiles

OC(=O)/C=C/c1ccc2c(c1)OC(O2)(F)F

Isomeric Smiles

c1(/C=C/C(=O)O)cc2c(cc1)OC(O2)(F)F

Calculated Properties

JChem

Acid pKa

3.447133

H Acceptors

H Donor

LogD (pH = 5.5)

1.109626

LogD (pH = 7.4)

-0.23844694

Log P

3.152064

Molar Refractivity

46.8967

Polarizability

18.391838

Polar Surface Area

55.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid 3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid

Synonyms

3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-(2E)-propenoic acid(E)-3-(2,2-Difluoro-1,3-benzodioxol-5-yl)acrylic acid 95%trans-3,4-(Difluoromethylenedioxy)cinnamic acid(2E)-3-(2,2-Difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid5-[(E)-2-Carboxyethenyl]-2,2-difluoro-1,3-benzodioxole

IUPAC name

(2E)-3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid 3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID