4-Nitrophenyl acetate

C8H7NO4CAS 830-03-5181.15 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
78 °C
logP
1.52Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Danger
Oxidizer (GHS03)Corrosive (GHS05)Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P220, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P370+P378, P501

Identifiers

CAS number
830-03-5
SMILES
CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
QAUUDNIGJSLPSX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3

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Names and synonyms

8 names
  • Acetic acid, 4-nitrophenyl ester
  • Acetic acid, p-nitrophenyl ester
  • Phenol, p-nitro-, acetate
  • p-Nitrophenol acetate
  • p-Nitrophenyl acetate
  • p-Acetoxynitrobenzene
  • p-Nitrobenzene acetate
  • NSC 2633

Work with 4-Nitrophenyl acetate

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

Bis(4-nitrophenyl) carbonate5070-13-367 % similar Hydroquinone diacetate1205-91-062 % similar 4-Nitrophenyl chloroformate7693-46-161 % similar p-Nitrobenzylacetate619-90-961 % similar Trifluoroacetic acid p-nitrophenyl ester658-78-656 % similar 4-Acetyl-4'-nitrodiphenyl ether75919-92-556 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-356 % similar 4,4'-Diacetoxybiphenyl32604-29-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 (4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 5-(Methoxycarbonyl)pyridine-2-carboxylic acid17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

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