chempirical

p-Nitrobenzylacetate

C9H9NO4CAS 619-90-9195.17 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
1.66Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
619-90-9
SMILES
CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
InChIKey
QNXQLPUEZYZYFC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3

Weigh it out

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Names and synonyms

17 names · show all
  • (4-Nitrophenyl)methyl acetate
  • Benzenemethanol, 4-nitro-, 1-acetate
  • 4-Nitrobenzyl acetate
  • Benzenemethanol, 4-nitro-, acetate (ester)
  • 4-Nitro-benzenemethanol acetate
  • BENZYL ALCOHOL, p-NITRO-, ACETATE (ester)
  • Benzenemethanol, 4-nitro-, acetate
  • Acetic acid 4-nitrobenzyl ester
  • p-Nitrobenzyl acetate
  • Acetic acid, p-nitrobenzyl ester
  • (4-Nitrobenzyl) acetate
  • Benzyl alcohol, p-nitro-, acetate
  • Benzyl alcohol, p-nitro-, acetate(ester)
  • 4-Nitrobenzylacetate
  • Acetic acid 4-nitro-benzyl ester
  • Benzyl alcohol, acetate(ester)
  • Benzenemethanol, acetate (ester)

Work with p-Nitrobenzylacetate

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-Nitrophenyl)methyl 3-oxobutanoate61312-84-364 % similar 4-Nitrobenzyl chloroformate4457-32-364 % similar 4-Nitrophenyl acetate830-03-561 % similar Mono-4-nitrobenzyl Malonate77359-11-657 % similar p-Methylbenzyl acetate2216-45-757 % similar 1-(4-Nitrophenyl)propan-2-one5332-96-756 % similar 4-Nitrobenzyl 2-diazoacetoacetate82551-63-156 % similar Benzyl acetate140-11-456 % similar

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

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

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