Methyl 4-formyl-3-nitrobenzoate

C₉H₇NO₅CAS 153813-69-5209.16 g/mol

Open in Covalent MOL file

Aldehyde Ester Nitro

Properties

Molecular formula: C₉H₇NO₅
Molar mass: 209.16 g/mol
Exact mass: 209.0324 Da
Melting point: 54–55 °C
logP: 1.19Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

153813-69-5

SMILES

COC(=O)c1ccc(C=O)c([N+](=O)[O-])c1

InChIKey

WGOOPYYIMZJWMA-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 4-formyl-3-nitro-, methyl ester
4-Formyl-3-nitrobenzoic acid methyl ester
4-Methoxycarbonyl-2-nitrobenzaldehyde

Work with Methyl 4-formyl-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 4-hydroxy-3-nitrobenzoate99-42-368 % similar Dimethyl nitroterephthalate5292-45-567 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-666 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-866 % similar Methyl 3-nitro-4-methylbenzoate7356-11-866 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-964 % similar Methyl 4-amino-3-nitrobenzoate3987-92-664 % similar Methyl 3-hydroxy-4-nitrobenzoate713-52-064 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-formyl-2-nitrobenzoate138229-59-1 Methyl 3-formyl-4-nitrobenzoate 97148625-35-8 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-5

Elsewhere

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