chempirical

Benzylmalonic acid

C10H10O4CAS 616-75-1194.19 g/mol

Open in Covalent MOL file
OHOOHO
Carboxylic acid

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
116–117 °C
logP
1.01Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
616-75-1
SMILES
O=C(O)C(Cc1ccccc1)C(=O)O
InChIKey
JAEJSNFTJMYIEF-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

9 names
  • Propanedioic acid, 2-(phenylmethyl)-
  • Malonic acid, benzyl-
  • Propanedioic acid, (phenylmethyl)-
  • 2-(Phenylmethyl)propanedioic acid
  • 1,1-Ethanedicarboxylic acid, 2-phenyl-
  • 2-Benzylmalonic acid
  • Malonic acid, 2-benzyl-
  • NSC 8068
  • 2-Benzylpropanedioic acid

Work with Benzylmalonic 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-Phenyllactic acid20312-36-167 % similar (+)-3-Phenyllactic acid7326-19-467 % similar (±)-3-Phenyllactic acid828-01-367 % similar Phenylalanine63-91-265 % similar D-Phenylalanine673-06-365 % similar Benzylsuccinic acid36092-42-959 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-959 % similar Benzylsuccinic acid884-33-359 % 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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