chempirical

2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid

C9H8O4CAS 4442-54-0180.16 g/mol

Open in Covalent MOL file
OHOOO
Carboxylic acidEther

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
Melting point
135–136 °C
logP
1.16Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4442-54-0
SMILES
O=C(O)c1ccc2c(c1)OCCO2
InChIKey
JWZQJTGQFHIRFQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)

Weigh it out

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

Names and synonyms

9 names
  • 2,3-Dihydro-1,4-benzodioxane-6-carboxylic acid
  • 1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-
  • 1,4-Benzodioxan-6-carboxylic acid
  • 1,4-Benzodioxane-6-carboxylic acid
  • 3,4-Ethylenedioxybenzoic acid
  • 2,3-Dihydrobenzo[1,4]dioxine-6-carboxylic acid
  • 2,3-Dihydrobenzo[1,4]dioxin-6-carboxylic acid
  • 2,3-Dihydrobenzo[b][1,4]-dioxin-6-carboxylic acid
  • 2,3-Dihydrobenzo[b][1,4]dioxine-6-carboxylic acid

Work with 2,3-Dihydro-1,4-benzodioxin-6-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

3,4-Diethoxybenzoic acid5409-31-478 % similar 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-159 % similar Veratric acid93-07-259 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-256 % similar 3-Benzyloxy-4-methoxybenzoic acid58452-00-955 % similar 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid162401-62-953 % similar 3-Bromo-4-methoxybenzoic acid99-58-153 % similar 2,6-Naphthalenedicarboxylic acid1141-38-452 % 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 (4-Formylphenoxy)acetic acid22042-71-3 P-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0 1,3-Benzodioxole-5-acetic acid2861-28-1

Elsewhere

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