CAS 1571-13-7|3,4,5,6-Tetrachlorophthalimide|4,5,6,7-tetrachloro-2H-isoindole-1,3-dione|4,5,6,7-tetrachloro-2,3-dihydro-1H-isoindole-1,3-dione|4,5,6,7-Tetrachloroisoindole-1,3-dione|四氯邻苯二甲酰亚...

General Information

Structure

Molecular Formula

C₈HCl₄NO₂

Molecular Mass

284.91104

Exact Mass

282.876139

Charge

InChI

InChI=1S/C8HCl4NO2/c9-3-1-2(8(15)13-7(1)14)4(10)6(12)5(3)11/h(H,13,14,15)

InChIKey

LPUUYZVKCMCHLO-UHFFFAOYSA-N

Canonic Smiles

O=C1NC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl

Isomeric Smiles

N1C(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)C1=O

Calculated Properties

JChem

Acid pKa

7.5103917

H Acceptors

H Donor

LogD (pH = 5.5)

3.1053643

LogD (pH = 7.4)

2.8640282

Log P

3.1096017

Molar Refractivity

58.534

Polarizability

22.178358

Polar Surface Area

46.17

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3,4,5,6-Tetrachlorophthalimide4,5,6,7-Tetrachloroisoindole-1,3-dione四氯邻苯二甲酰亚胺4,5,6,7-四氯邻苯二甲酰亚胺4,5,6,7-Tetrachloroisoindoline-1,3-dione4,5,6,7-Tetrachloro-1H-isoindole-1,3(2H)-dione3,4,5,6-Tetrachlorophthalimide 98%

IUPAC Traditional name

4,5,6,7-tetrachloro-2H-isoindole-1,3-dione

IUPAC name

4,5,6,7-tetrachloro-2,3-dihydro-1H-isoindole-1,3-dione

Names and Identifiers

Registration numbers

EC Number

216-386-0

PubChem SID

24848209162042563

MDL Number

MFCD00005883