CAS 528-44-9|benzene-1,2,4-tricarboxylic acid|1,2,4-苯三甲酸|1,2,4-Benzenetricarboxylic acid|trimellitic acid|Trimellitic acid|Benzene-1,2,4-tricarboxylic acid|偏苯三甲酸|苯-1,2,4-三甲酸|Benzene-1,2...

General Information

Structure

Molecular Formula

C₉H₆O₆

Molecular Mass

210.14034

Exact Mass

210.01643791

Charge

InChI

InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

InChIKey

ARCGXLSVLAOJQL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cc(ccc1C(=O)O)C(=O)O

Isomeric Smiles

OC(=O)c1c(cc(cc1)C(=O)O)C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-7.59

LogD (pH = 5.5)

-3.80

Log P

0.95

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

2.52

Polar Surface Area

111.90

Polarizability

18.25

Molar Refractivity

47.83

LOG S

-1.74

Data Source

Names and Identifiers

IUPAC name

benzene-1,2,4-tricarboxylic acid

Synonyms

1,2,4-苯三甲酸1,2,4-Benzenetricarboxylic acidTrimellitic acidBenzene-1,2,4-tricarboxylic acid偏苯三甲酸苯-1,2,4-三甲酸Benzene-1,2,4-tricarboxylic acid1,2,4-BENZENETRICARBOXYLIC ACID1,2,4-Benzenetricarboxylic acid1,2,4-Tricarboxybenzene4-Carboxyphthalic acidTMABenzene-1,2,4-tricarboxylic acid1,3,4-Benzenetricarboxylic acidtrimellitic acid1,4,5-Benzenetricarboxylic acid

IUPAC Traditional name

trimellitic acid

Names and Identifiers

Registration numbers

Beilstein Number

2214815

MDL Number

MFCD00002470

PubChem SID

248896111620382592489179085365302

CAS Number

528-44-9