1,4,5,8-Naphthalenetetracarboxylic acid

C₁₄H₈O₈CAS 128-97-2304.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₄H₈O₈
Molar mass: 304.21 g/mol
Exact mass: 304.0219 Da
Melting point: 180 °C
logP: 1.63Crippen estimate
Polar surface area: 149.2 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 4

Hazards

Warning

H317 May cause an allergic skin reaction21.2% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

128-97-2

SMILES

O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12

InChIKey

OLAPPGSPBNVTRF-UHFFFAOYSA-N

InChI

InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

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Names and synonyms

3 names

Tetra acid
1,4,5,8-Tetracarboxynaphthalene
NSC 66207

Work with 1,4,5,8-Naphthalenetetracarboxylic 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

2,3-Dihydroxy-1,4-benzenedicarboxylic acid19829-72-264 % similar Phthalic acid88-99-362 % similar 1,4-Naphthalenedicarboxylic acid605-70-961 % similar Pyromellitic acid89-05-460 % similar 3,3′,4,4′-Biphenyltetracarboxylic acid22803-05-058 % similar Pyrene 1,3,6,8-tetracarboxylic acid861023-19-058 % similar Trimellitic acid528-44-956 % similar Diphenic acid482-05-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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