(2-Nitrophenyl)acetic acid

C8H7NO4CAS 3740-52-1181.15 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
141 °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 46 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
3740-52-1
SMILES
O=C(O)Cc1ccccc1[N+](=O)[O-]
InChIKey
WMUZDBZPDLHUMW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)

Weigh it out

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Names and synonyms

7 names
  • Benzeneacetic acid, 2-nitro-
  • Acetic acid, (o-nitrophenyl)-
  • 2-Nitrobenzeneacetic acid
  • o-Nitrophenylacetic acid
  • 2-(o-Nitrophenyl)acetic acid
  • 2-(2-Nitrophenyl)acetic acid
  • NSC 16624

Work with (2-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

2-Methyl-3-nitrobenzeneacetic acid23876-15-572 % similar 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-567 % similar 2,4-Dinitrophenylacetic acid643-43-667 % similar 2-(5-Fluoro-2-nitrophenyl)acetic acid29640-98-063 % similar 2-Nitrobenzyl alcohol612-25-960 % similar 1,2-Benzenediacetic acid7500-53-059 % similar (2-Nitro-4-trifluorobenzyl)acetic acid1735-91-759 % similar 2,2′-Dinitrodibenzyl16968-19-759 % 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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