2,5-Furandicarboxylic acid

C₆H₄O₅CAS 3238-40-2156.09 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₄O₅
Molar mass: 156.09 g/mol
Exact mass: 156.0059 Da
Melting point: 342 °C
logP: 0.68Crippen estimate
Polar surface area: 87.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation27.8% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation27.2% of notifiers

Aggregated from 169 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

3238-40-2

SMILES

O=C(O)c1ccc(C(=O)O)o1

InChIKey

CHTHALBTIRVDBM-UHFFFAOYSA-N

InChI

InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)

Weigh it out

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

Names and synonyms

4 names

Furane-α,α′-dicarboxylic acid
Dehydromucic acid
NSC 40740
FDCA

Work with 2,5-Furandicarboxylic 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

5-Methyl-2-furoic acid1917-15-368 % similar 5-Bromo-2-furancarboxylic acid585-70-668 % similar 5-Chlorofuran-2-carboxylic acid618-30-468 % similar 5-Formyl-2-furancarboxylic acid13529-17-463 % similar 5-(Hydroxymethyl)-2-furancarboxylic acid6338-41-663 % similar 5-Phenylfuran-2-carboxylic acid52938-97-361 % similar Chelidonic acid99-32-160 % similar 5-Nitro-2-furoic acid645-12-557 % similar

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

Same formula

Aconitic anhydride6318-55-4

Elsewhere

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