α-Ethyl-4-nitrobenzeneacetic acid

C10H11NO4CAS 7463-53-8209.20 g/mol

Open in Covalent MOL file
OHON+OO−
Carboxylic acidNitro

Properties

Molecular formula
C10H11NO4
Molar mass
209.20 g/mol
Exact mass
209.0688 Da
Melting point
122–123 °C
logP
2.17Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7463-53-8
SMILES
CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey
XBGNOMBPRQVJSR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

8 names
  • Benzeneacetic acid, α-ethyl-4-nitro-
  • Butyric acid, 2-(p-nitrophenyl)-
  • 2-(p-Nitrophenyl)butyric acid
  • 2-(4-Nitrophenyl)butyric acid
  • 2-(4-Nitrophenyl)butanoic acid
  • DL-α-(p-Nitrophenyl)butyric acid
  • NSC 404387
  • NSC 68215

Work with α-Ethyl-4-nitrobenzeneacetic 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-(4-Nitrophenyl)propionic acid19910-33-963 % similar 2-Phenylbutyric acid90-27-759 % similar (-)-2-Phenylbutyric acid938-79-459 % similar 3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-353 % similar 4-Nitro-DL-phenylalanine2922-40-952 % similar p-Nitro-D-phenylalanine56613-61-752 % similar P-Nitrophenylalanine949-99-552 % similar 4-Nitro-L-phenylalanine monohydrate207591-86-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-4 N-Phenyliminodiacetic acid1137-73-1 Benzyloxycarbonylglycine1138-80-3 Alpha-Methyl-4-carboxyphenylglycine146669-29-6 2-(4-Formyl-2-methoxyphenoxy)acetamide186685-89-2 2,4-Dimethoxy-omega-nitrostyrene1891-10-7 Dimethyl 3-aminobenzene-1,2-dicarboxylate34529-06-1 2,5-Dimethoxy-beta-nitrostyrene40276-11-7

Elsewhere

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