CAS 85-43-8|1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione|tetrahydrophthalic anhydride|TETRAHYDROPHTHALIC ANHYDRIDE|3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione|butadiene-maleic anhydride adduct|Rik...

General Information

Structure

Molecular Formula

C₈H₈O₃

Molecular Mass

152.14732

Exact Mass

152.04734412

Charge

InChI

InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2

InChIKey

KMOUUZVZFBCRAM-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)C2C1CC=CC2

Isomeric Smiles

O=C1OC(=O)C2CC=CCC12

Calculated Properties

JChem

LogD (pH = 7.4)

0.89

LogD (pH = 5.5)

0.89

Log P

0.89

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-7.04

Polar Surface Area

43.37

Polarizability

14.42

Molar Refractivity

38.00

LOG S

-1.18

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

IUPAC Traditional name

tetrahydrophthalic anhydride

Synonyms

TETRAHYDROPHTHALIC ANHYDRIDE3a,4,7,7a-tetrahydroisobenzofuran-1,3-dionebutadiene-maleic anhydride adductRikacid THPA1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dioneTHPA4-cyclohexene-1,2-dicarboxylic acid anhydridemaleic anhydride adduct of butadieneTetrahydroftalanhydridRikacid THmaleic anhydride-butadiene adduct4-cyclohexene-1,2-dicarboxylic anhydrideTetrahydrophthalsaeureanhydridDelta(4)-tetrahydrophthalic anhydridecyclohexene-4,5-dicarboxylic anhydridetetrahydrophthalic anhydride3a,4,7,7a-tetrahydro-1,3-isobenzofurandionetetrahydrophthalic acid anhydridememtetrahydro phtalic anhydride1,2,3,6-tetrahydrophthalic anhydride1,2,3,6-tetrahydrophthalic acid anhydride

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

CHEMBL