3-Methyl-4-nitrobenzaldehyde

C₈H₇NO₃CAS 18515-67-8165.15 g/mol

Open in Covalent MOL file

Aldehyde Nitro

Properties

Molecular formula: C₈H₇NO₃
Molar mass: 165.15 g/mol
Exact mass: 165.0426 Da
logP: 1.72Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

18515-67-8

SMILES

CC1=C(C=CC(=C1)C=O)[N+](=O)[O-]

InChIKey

WHJDQIWWIJARMK-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-5H,1H3

Weigh it out

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

Work with 3-Methyl-4-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

3-Hydroxy-4-nitrobenzaldehyde704-13-264 % similar 3-Fluoro-4-nitrobenzaldehyde160538-51-262 % similar 4-Nitro-m-xylene89-87-260 % similar 4-Bromo-3-nitrobenzaldehyde163596-75-658 % similar 4-Chloro-3-nitrobenzaldehyde16588-34-458 % similar 4-Hydroxy-3-nitrobenzaldehyde3011-34-558 % similar 4-Fluoro-3-nitrobenzaldehyde42564-51-258 % similar 4-Methoxy-3-nitrobenzaldehyde31680-08-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

P-Nitroacetophenone100-19-6 Methyl 6-formylpyridine-3-carboxylate10165-86-3 3′-Nitroacetophenone121-89-1 2-Methyl-5-nitrobenzaldehyde16634-91-6 5-Nitro-2,3-dihydro-1-benzofuran17403-47-3 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-3 2-Amino-3-formylbenzoic acid27867-47-6 4-Methyl-3-nitrobenzaldehyde31680-07-6

Elsewhere

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