4-Methoxy-3-nitrobenzaldehyde

C₈H₇NO₄CAS 31680-08-7181.15 g/mol

Open in Covalent MOL file

Aldehyde Ether Nitro

Properties

Molecular formula: C₈H₇NO₄
Molar mass: 181.15 g/mol
Exact mass: 181.0375 Da
Melting point: 86 °C
logP: 1.42Crippen estimate
Polar surface area: 69.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

31680-08-7

SMILES

COc1ccc(C=O)cc1[N+](=O)[O-]

InChIKey

YTCRQCGRYCKYNO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3

Weigh it out

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

Names and synonyms

4 names

Benzaldehyde, 4-methoxy-3-nitro-
p-Anisaldehyde, 3-nitro-
3-Nitro-p-anisaldehyde
3-Nitro-4-methoxybenzaldehyde

Work with 4-Methoxy-3-nitrobenzaldehyde

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

5-Nitrovanillin6635-20-764 % similar 2,4-Dinitroanisole119-27-763 % similar 1,4-Dimethoxy-2-nitrobenzene89-39-463 % similar 1-Methoxy-4-methyl-2-nitrobenzene119-10-862 % similar 4-Methyl-3-nitrobenzaldehyde31680-07-662 % similar 4-Fluoro-2-nitroanisole445-83-062 % similar 4-Methoxy-3-nitrophenol15174-02-460 % similar DMNB20357-25-960 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 (4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 5-(Methoxycarbonyl)pyridine-2-carboxylic acid17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

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