chempirical

2,6-Naphthalenedicarboxylic acid

C12H8O4CAS 1141-38-4216.19 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C12H8O4
Molar mass
216.19 g/mol
Exact mass
216.0423 Da
Density
0.96 g/mL
Melting point
above 340 °C
Boiling point
230–280 °C (at 0.2 Torr)
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 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
1141-38-4
SMILES
O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIKey
RXOHFPCZGPKIRD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)

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Names and synonyms

2 names
  • 2,6-Naphthalic acid
  • NSC 96410

Reactions

Work with 2,6-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

2-Naphthoic acid93-09-483 % similar 2-Anthracenecarboxylic acid613-08-180 % similar 6-Hydroxy-2-naphthoic acid16712-64-477 % similar 6-Amino-2-naphthoic acid116668-47-474 % similar 6-Fluoro-2-naphthoic acid5043-01-674 % similar 6-Bromo-2-naphthalenecarboxylic acid5773-80-874 % similar 6-Isoquinolinecarboxylic acid106778-43-269 % similar Terephthalic acid100-21-067 % similar

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

Same formula

2,3-Naphthalenedicarboxylic acid2169-87-1 8-Methoxypsoralen298-81-7 Bergapten484-20-8 1,4-Naphthalenedicarboxylic acid605-70-9

Elsewhere

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