chempirical

1,4-Benzenediacetic acid

C10H10O4CAS 7325-46-4194.19 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
253–254 °C
logP
0.94Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
7325-46-4
SMILES
O=C(O)Cc1ccc(CC(=O)O)cc1
InChIKey
SLWIPPZWFZGHEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)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

4 names
  • p-Benzenediacetic acid
  • p-Phenylenediacetic acid
  • 1,4-Phenylenediacetic acid
  • 2-[4-(Carboxymethyl)phenyl]acetic acid

Work with 1,4-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

4-Hydroxyphenylacetic acid156-38-778 % similar Phenylacetic acid103-82-277 % similar 4-(Bromomethyl)phenylacetic acid13737-36-575 % similar 4-Iodophenylacetic acid1798-06-775 % similar (4-Chlorophenyl)acetic acid1878-66-675 % similar 4-Bromophenylacetic acid1878-68-875 % similar 4-Mercaptophenylacetic acid39161-84-775 % similar (4-Fluorophenyl)acetic acid405-50-575 % 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

PubChem CAS Common Chemistry NIST WebBook