Methyl 4-hydroxy-3-nitrobenzoate

C8H7NO5CAS 99-42-3197.15 g/mol

Open in Covalent MOL file
OOOHN+OO−
EsterNitroPhenol

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
75–76 °C
logP
1.09Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 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
99-42-3
SMILES
COC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey
GNCWCTBHZCBXGL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
  • 4-Hydroxy-3-nitrobenzoic acid methyl ester
  • 4-(Methoxycarbonyl)-2-nitrophenol
  • Methyl 3-nitro-4-hydroxybenzoate
  • NSC 28667
  • 3-Nitro-4-hydroxybenzoic acid methyl ester

Work with Methyl 4-hydroxy-3-nitrobenzoate

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

Methyl 3-hydroxy-4-nitrobenzoate713-52-080 % similar Dimethyl nitroterephthalate5292-45-571 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-670 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-669 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-869 % similar Methyl 3-nitro-4-methylbenzoate7356-11-869 % similar Methyl 4-formyl-3-nitrobenzoate153813-69-568 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-967 % 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 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6

Elsewhere

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