chempirical

2,3-Naphthalenedicarboxylic acid

C12H8O4CAS 2169-87-1216.19 g/mol

Open in Covalent MOL file
OHOOHO
Carboxylic acid

Properties

Molecular formula
C12H8O4
Molar mass
216.19 g/mol
Exact mass
216.0423 Da
Melting point
239–240 °C (decomposes)
logP
2.24Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2169-87-1
SMILES
O=C(O)c1cc2ccccc2cc1C(=O)O
InChIKey
KHARCSTZAGNHOT-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

4 names
  • 2,3-Naphthalic acid
  • Naphthalene-2,3-carboxylic acid
  • 2,3-NDA
  • NSC 16063

Reactions

Work with 2,3-Naphthalenedicarboxylic 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

3-Amino-2-naphthoic acid5959-52-474 % similar 3-Hydroxy-2-naphthoic acid92-70-674 % similar Phthalic acid88-99-365 % similar Pyromellitic acid89-05-464 % similar 1-Naphthoic acid86-55-561 % similar 2-Naphthoic acid93-09-461 % similar 2,3-Quinolinedicarboxylic acid643-38-959 % similar 2-Anthracenecarboxylic acid613-08-159 % similar

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

Same formula

2,6-Naphthalenedicarboxylic acid1141-38-4 8-Methoxypsoralen298-81-7 Bergapten484-20-8 1,4-Naphthalenedicarboxylic acid605-70-9

Elsewhere

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