chempirical

1,4-Benzodioxan-5-carboxylic acid

C9H8O4CAS 4442-53-9180.16 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
195.5–196.5 °C
logP
1.16Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4442-53-9
SMILES
O=C(O)c1cccc2c1OCCO2
InChIKey
VCLSWKVAHAJSFL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)

Weigh it out

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

Names and synonyms

6 names
  • 1,4-Benzodioxin-5-carboxylic acid, 2,3-dihydro-
  • 2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid
  • 1,4-Benzodioxane-5-carboxylic acid
  • 2,3-Dihydrobenzo[1,4]dioxine-5-carboxylic acid
  • 2,3-Dihydro-1,4-benzodioxane-5-carboxylic acid
  • 2,3-Dihydrobenzo[b][1,4]dioxine-5-carboxylic acid

Work with 1,4-Benzodioxan-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-Propoxybenzoic acid2100-31-458 % similar 2-Ethoxybenzoic acid134-11-257 % similar 2,3-Dimethoxybenzoic acid1521-38-657 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-253 % similar 2-(Benzyloxy)benzoic acid14389-86-751 % similar 2-(Carboxymethoxy)benzoic acid635-53-051 % similar O-Anisic acid579-75-949 % similar Hemimellitic acid569-51-748 % 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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