1,3-Benzodioxole-5-acetic acid

C9H8O4CAS 2861-28-1180.16 g/mol

Open in Covalent MOL file
OHOOO
AcetalCarboxylic acidEther

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
Melting point
128 °C
Boiling point
87 °C (at 0.05 Torr)
logP
1.04Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
2861-28-1
SMILES
O=C(O)Cc1ccc2c(c1)OCO2
InChIKey
ODVLMCWNGKLROU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)

Weigh it out

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

Names and synonyms

16 names · show all
  • Acetic acid, [3,4-(methylenedioxy)phenyl]-
  • Homopiperonylic acid
  • 3,4-(Methylenedioxy)benzene-1-acetic acid
  • Piperonylacetic acid
  • (3,4-Methylenedioxy)phenylacetic acid
  • (1,3-Benzodioxol-5-yl)acetic acid
  • 2-(1,3-Benzodioxol-5-yl)acetic acid
  • 2-(3,4-Methylenedioxyphenyl)acetic acid
  • NSC 119057
  • NSC 14364
  • (Benzodioxol-5-yl)acetic acid
  • 2-(Benzo[d][1,3]dioxol-5-yl)acetic acid
  • 2-(Benzodioxol-5-yl)acetic acid
  • 2-(1,3-Dioxaindan-5-yl)acetic acid
  • 2-(2H-1,3-Benzodioxol-5-yl)acetic acid
  • Benzo-1,3-dioxole-5-acetic acid

Work with 1,3-Benzodioxole-5-acetic 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

3,4-Diethoxybenzeneacetic acid38464-04-974 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-471 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-364 % similar 4-Ethoxy-3-methoxybenzeneacetic acid120-13-863 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-561 % similar 2,3-Dihydro-5-benzofuranacetic acid69999-16-261 % similar 1,4-Benzenediacetic acid7325-46-457 % similar 3-Ethoxy-4-hydroxybenzeneacetic acid80018-50-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Acetylsalicylic acid13110-96-8 p-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 Mono-methyl isophthalate1877-71-0 (4-Formylphenoxy)acetic acid22042-71-3 p-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0

Elsewhere

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