chempirical

(4-Nitrophenoxy)acetic acid

C8H7NO5CAS 1798-11-4197.15 g/mol

Open in Covalent MOL file
OHOON+OO−
Carboxylic acidEtherNitro

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
183 °C
logP
1.06Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
1798-11-4
SMILES
O=C(O)COc1ccc([N+](=O)[O-])cc1
InChIKey
AVDLFIONKHGQAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

8 names
  • Acetic acid, 2-(4-nitrophenoxy)-
  • Acetic acid, (p-nitrophenoxy)-
  • Acetic acid, (4-nitrophenoxy)-
  • 2-(4-Nitrophenoxy)acetic acid
  • (p-Nitrophenoxy)acetic acid
  • Ba 2690
  • α-(4-Nitrophenoxy)acetic acid
  • NSC 166278

Work with (4-Nitrophenoxy)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

2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-666 % similar (4-Nitrophenyl)acetic acid104-03-065 % similar 3-(4-Nitrophenyl)propionic acid16642-79-863 % similar 4-Nitrobenzenebutanoic acid5600-62-460 % similar 4-Nitrophenoxyacetic acid hydrazide75129-74-760 % similar Mono-4-nitrobenzyl Malonate77359-11-657 % similar (4-Hydroxyphenoxy)acetic acid1878-84-857 % similar 2-(4-Nitrophenoxy)ethanol16365-27-856 % similar

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

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde17028-61-4 Methyl 5-nitrosalicylate17302-46-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6 2-Methoxy-4-nitrobenzoic acid2597-56-0

Elsewhere

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