chempirical

3-Ethoxybenzoic acid

C9H10O3CAS 621-51-2166.18 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidEther

Properties

Molecular formula
C9H10O3
Molar mass
166.18 g/mol
Exact mass
166.0630 Da
Melting point
137 °C
logP
1.78Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
621-51-2
SMILES
CCOc1cccc(C(=O)O)c1
InChIKey
DTFQMPQJMDEWKJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 3-ethoxy-
  • Benzoic acid, m-ethoxy-
  • m-Ethoxybenzoic acid

Work with 3-Ethoxybenzoic 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

4-Ethoxybenzoic acid619-86-366 % similar 3-Methoxybenzoic acid586-38-964 % similar 3-Ethoxybenzamide55836-69-663 % similar 3-Phenoxybenzoic acid3739-38-661 % similar 3,4-Diethoxybenzoic acid5409-31-461 % similar 3-(Acetyloxy)benzoic acid6304-89-859 % similar Isophthalic acid121-91-556 % similar 1,3-Diethoxybenzene2049-73-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

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