chempirical

1,4-Naphthalenedicarboxylic acid

C12H8O4CAS 605-70-9216.19 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
1.54 g/mL
Melting point
288 °C
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 49 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
605-70-9
SMILES
O=C(O)c1ccc(C(=O)O)c2ccccc12
InChIKey
ABMFBCRYHDZLRD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

1 names
  • 1,4-Dicarboxynaphthalene

Work with 1,4-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

4-Chloronaphthalene-1-carboxylic acid1013-04-374 % similar 4-Acetyl-1-naphthalenecarboxylic acid131986-05-574 % similar 4-Bromo-1-naphtalenecarboxylic acid16650-55-874 % similar 4-Methyl-1-naphthoic acid4488-40-874 % similar 4-Fluoro-1-naphthoic acid573-03-574 % similar 1-Naphthoic acid86-55-569 % similar Phthalic acid88-99-368 % similar 4-Methoxy-1-naphthalenecarboxylic acid13041-62-867 % similar

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

Same formula

2,6-Naphthalenedicarboxylic acid1141-38-4 2,3-Naphthalenedicarboxylic acid2169-87-1 8-Methoxypsoralen298-81-7 Bergapten484-20-8

Elsewhere

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