(4-Nitrophenyl)acetic acid

C8H7NO4CAS 104-03-0181.15 g/mol

Open in Covalent MOL file
OHON+OO−
Carboxylic acidNitro

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
154 °C
logP
1.22Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 90 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
104-03-0
SMILES
O=C(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey
YBADLXQNJCMBKR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

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Names and synonyms

9 names
  • Benzeneacetic acid, 4-nitro-
  • Acetic acid, (p-nitrophenyl)-
  • 4-Nitrobenzeneacetic acid
  • (p-Nitrophenyl)acetic acid
  • p-Nitro-α-toluic acid
  • 2-(p-Nitrophenyl)acetic acid
  • NSC 5398
  • 2-(4-Nitrophenyl)acetic acid
  • p-Nitrophenylacetic acid

Reactions

Work with (4-Nitrophenyl)acetic 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-(4-Nitrophenyl)propionic acid16642-79-874 % similar 4-Nitrobenzenebutanoic acid5600-62-469 % similar (4-Nitrophenoxy)acetic acid1798-11-465 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-863 % similar 1,4-Benzenediacetic acid7325-46-462 % similar 2,4-Dinitrophenylacetic acid643-43-662 % similar 1-(4-Nitrophenyl)propan-2-one5332-96-761 % similar Mono-4-nitrobenzyl Malonate77359-11-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 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 2-Methyl-3-nitrobenzoic acid1975-50-4

Elsewhere

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