Trimellitic acid

C₉H₆O₆CAS 528-44-9210.14 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₉H₆O₆
Molar mass: 210.14 g/mol
Exact mass: 210.0164 Da
Density: 0.32 g/mL
Melting point: 219 °C
Boiling point: 200–220 °C (at 12 Torr)
logP: 0.78Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation65.5% of notifiers
H317 May cause an allergic skin reaction25.3% of notifiers
H318 Causes serious eye damage25.3% of notifiers
H319 Causes serious eye irritation65.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled25.3% of notifiers
H335 May cause respiratory irritation90.1% of notifiers

Aggregated from 415 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

528-44-9

SMILES

O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1

InChIKey

ARCGXLSVLAOJQL-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

10 names

1,2,4-Benzenetricarboxylic acid
1,2,4-Tricarboxybenzene
1,4,5-Benzenetricarboxylic acid
1,3,4-Benzenetricarboxylic acid
4-Carboxyphthalic acid
NSC 72986
F-TMA
ETM
Trimellic acid
Benzene-1,2,5-tricarboxylic acid

Work with Trimellitic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzophenonetetracarboxylic acid2479-49-477 % similar 2-Aminoterephthalic acid10312-55-768 % similar 4-Hydroxyisophthalic acid636-46-468 % similar 2-Hydroxyterephthalic acid636-94-268 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-466 % similar Bromoterephthalic acid586-35-666 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-166 % similar 3,3′,4,4′-Biphenyltetracarboxylic acid22803-05-065 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Trimesic acid554-95-0 Hemimellitic acid569-51-7 Tetrahydro-1H-cyclopenta[1,2-c:3,4-c′]difuran-1,3,4,6(3aH)-tetrone6053-68-5

Elsewhere

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