Methyl 3-formyl-2-nitrobenzoate

C₉H₇NO₅CAS 138229-59-1209.16 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
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

138229-59-1

SMILES

COC(=O)C1=CC=CC(=C1[N+](=O)[O-])C=O

InChIKey

NSLOBVGASZUPDO-UHFFFAOYSA-N

InChI

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

Weigh it out

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Names and synonyms

1 names

3-Formyl-2-nitrobenzoic acid methyl ester

Work with Methyl 3-formyl-2-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-methoxy-2-nitrobenzoate5307-17-566 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-966 % similar Methyl 2-formylbenzoate4122-56-961 % similar Dimethyl 3-nitrophthalate13365-26-960 % similar 3-Methoxy-2-nitrobenzaldehyde53055-05-359 % similar Methyl 2-nitrobenzoate606-27-957 % similar Methyl 3-nitroanthranilate57113-91-455 % similar Methyl 2-methyl-3-nitrobenzoate59382-59-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-formyl-4-nitrobenzoate 97148625-35-8 Methyl 4-formyl-3-nitrobenzoate153813-69-5 3-(2-Nitrophenyl)-2-oxopropanoic acid5461-32-5

Elsewhere

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