1,3-Benzodioxole-5-carboxylic acid

C₈H₆O₄CAS 94-53-1166.13 g/mol

Open in Covalent MOL file

Acetal Carboxylic acid Ether

Properties

Molecular formula: C₈H₆O₄
Molar mass: 166.13 g/mol
Exact mass: 166.0266 Da
Melting point: 229 °C
Boiling point: 120 °C (at 1 Torr)
logP: 1.11Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed89.1% of notifiers
H315 Causes skin irritation95.7% of notifiers
H318 Causes serious eye damage84.8% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H335 May cause respiratory irritation93.5% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

94-53-1

SMILES

O=C(O)c1ccc2c(c1)OCO2

InChIKey

VDVJGIYXDVPQLP-UHFFFAOYSA-N

InChI

InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

Weigh it out

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

Names and synonyms

12 names

Piperonylic acid
Heliotropic acid
3,4-Methylenedioxybenzoic acid
Protocatechuic acid methylene ether
5-Benzodioxolecarboxylic acid
3,4-Dioxymethylenebenzoic acid
3,4-Methylenedioxybenzenecarboxylic acid
NSC 10072
NSC 119055
Benzo[d][1,3]dioxole-5-carboxylic acid
1,3-Dioxaindane-5-carboxylic acid
2H-1,3-Benzodioxole-5-carboxylic acid

Reactions

Piperonylic acidproduct

Work with 1,3-Benzodioxole-5-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

2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-080 % similar 3,4-Diethoxybenzoic acid5409-31-473 % similar 3-Ethoxy-4-methoxybenzoic acid2651-55-061 % similar Piperonyloyl chloride25054-53-959 % similar 5-Acetyl-1,3-benzodioxole3162-29-659 % similar Veratric acid93-07-259 % similar 2,3-Dihydrobenzo(b)furan-5-carboxylic acid76429-73-758 % similar 3,4-Methylenedioxypropiophenone28281-49-456 % 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 1,3-Benzodioxole-4-carboxylic acid5768-39-8 3-Formyl-4-hydroxybenzoic acid584-87-2 exo-5,6-Dehydronorcantharidin6118-51-0 5-Formylsalicylic acid616-76-2 Phthalic acid88-99-3

Elsewhere

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