Methyl 3-formyl-4-nitrobenzoate 97

C9H7NO5CAS 148625-35-8209.16 g/mol

Open in Covalent MOL file
OON+OO−O
AldehydeEsterNitro

Properties

Molecular formula
C9H7NO5
Molar mass
209.16 g/mol
Exact mass
209.0324 Da
logP
1.19Crippen estimate
Polar surface area
86.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
148625-35-8
SMILES
COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C=O
InChIKey
JHFSCEMUDKRPID-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names
  • Methyl 3-formyl-4-nitrobenzoate

Work with Methyl 3-formyl-4-nitrobenzoate 97

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-methyl-4-nitrobenzoate24078-21-566 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-664 % similar Methyl 3-methoxy-4-nitrobenzoate5081-37-864 % similar Methyl 3-hydroxy-4-nitrobenzoate713-52-064 % similar Dimethyl nitroterephthalate5292-45-564 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-662 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-862 % similar Methyl 3-nitro-4-methylbenzoate7356-11-862 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-formyl-2-nitrobenzoate138229-59-1 Methyl 4-formyl-3-nitrobenzoate153813-69-5 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-5

Elsewhere

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