chempirical

1,3-Benzodioxole-4-carboxylic acid

C8H6O4CAS 5768-39-8166.13 g/mol

Open in Covalent MOL file
OOOOH
AcetalCarboxylic acidEther

Properties

Molecular formula
C8H6O4
Molar mass
166.13 g/mol
Exact mass
166.0266 Da
logP
1.11Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5768-39-8
SMILES
C1OC2=CC=CC(=C2O1)C(=O)O
InChIKey
DBUAYOWCIUQXQW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)

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Names and synonyms

1 names
  • 1,3-Dioxaindane-4-carboxylic acid

Work with 1,3-Benzodioxole-4-carboxylic 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

1,4-Benzodioxan-5-carboxylic acid4442-53-976 % similar 2,3-Dihydrobenzofuran-7-carboxylic acid35700-40-459 % similar 2,3-Dimethoxybenzoic acid1521-38-657 % similar 2-Ethoxybenzoic acid134-11-253 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-253 % similar 5-Bromobenzo(1,3)dioxole-4-carboxylic acid72744-56-053 % similar 2-(Benzyloxy)benzoic acid14389-86-751 % similar 2-(Carboxymethoxy)benzoic acid635-53-051 % similar

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

Same formula

Terephthalic acid100-21-0 Isophthalic acid121-91-5 2,5-Dihydroxy-1,4-benzenedicarboxaldehyde1951-36-6 3-Formyl-4-hydroxybenzoic acid584-87-2 exo-5,6-Dehydronorcantharidin6118-51-0 5-Formylsalicylic acid616-76-2 Phthalic acid88-99-3 1,3-Benzodioxole-5-carboxylic acid94-53-1

Elsewhere

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