chempirical

1,3-Benzenediacetic acid

C10H10O4CAS 19806-17-8194.19 g/mol

Open in Covalent MOL file
OOHOHO
Carboxylic acid

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
171.5–172 °C
logP
0.94Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
19806-17-8
SMILES
O=C(O)Cc1cccc(CC(=O)O)c1
InChIKey
GDYYIJNDPMFMTB-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

7 names
  • m-Benzenediacetic acid
  • m-Phenylenediacetic acid
  • 1,3-Phenylenediacetic acid
  • NSC 75867
  • (3-Carboxymethylphenyl)acetic acid
  • 2,2′-(1,3-Phenylene)diacetic acid
  • 2-[3-(Carboxymethyl)phenyl]acetic acid

Work with 1,3-Benzenediacetic 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-Chlorophenyl)acetic acid1878-65-575 % similar 3-Fluorophenylacetic acid331-25-975 % similar 3′-Hydroxyphenylacetic acid621-37-475 % similar (3-Aminophenyl)acetic acid14338-36-472 % similar 3-Bromophenylacetic acid1878-67-772 % similar (3-Methylphenyl)acetic acid621-36-372 % similar Phenylacetic acid103-82-272 % similar 1,4-Benzenediacetic acid7325-46-467 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 Kakuol18607-90-4

Elsewhere

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