4-Methyl-3-nitrobenzaldehyde

C₈H₇NO₃CAS 31680-07-6165.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇NO₃
Molar mass: 165.15 g/mol
Exact mass: 165.0426 Da
Melting point: 42–43 °C
Boiling point: 140–145 °C
logP: 1.72Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

31680-07-6

SMILES

Cc1ccc(C=O)cc1[N+](=O)[O-]

InChIKey

KHWGAWBXQOKXIJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)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-methyl-3-nitro-
p-Tolualdehyde, 3-nitro-
3-Nitro-p-tolualdehyde
3-Nitro-4-methylbenzaldehyde

Work with 4-Methyl-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-3-nitrobenzaldehyde163596-75-662 % similar 4-Chloro-3-nitrobenzaldehyde16588-34-462 % similar 4-Hydroxy-3-nitrobenzaldehyde3011-34-562 % similar 4-Fluoro-3-nitrobenzaldehyde42564-51-262 % similar 4-Methoxy-3-nitrobenzaldehyde31680-08-762 % similar 2,4-Dinitrotoluene121-14-260 % similar 1,4-Dimethyl-2-nitrobenzene89-58-760 % similar 3-Hydroxy-4-nitrobenzaldehyde704-13-259 % 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 3-Methyl-4-nitrobenzaldehyde18515-67-8 1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-3 2-Amino-3-formylbenzoic acid27867-47-6

Elsewhere

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