chempirical

1,3-Benzodioxole-5-acetic acid

C9H8O4CAS 2861-28-1180.16 g/mol

Open in Covalent MOL file
OHOOO
AlcoholCarboxylic Acid

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

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

15 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

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

Same formula

5-Acetylsalicylic acid13110-96-8 4-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 (4-Formylphenoxy)acetic acid22042-71-3 P-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0 Caffeic acid331-39-5

Elsewhere

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