3-Nitrobenzaldehyde

C₇H₅NO₃CAS 99-61-6151.12 g/mol

Open in Covalent MOL file

Aldehyde Nitro

Properties

Molecular formula: C₇H₅NO₃
Molar mass: 151.12 g/mol
Exact mass: 151.0269 Da
Melting point: 58.5 °C
Boiling point: 164 °C
logP: 1.41Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed77.5% of notifiers
H315 Causes skin irritation77.5% of notifiers
H319 Causes serious eye irritation77.5% of notifiers
H335 May cause respiratory irritation76% of notifiers
H411 Toxic to aquatic life with long lasting effects77.5% of notifiers

Aggregated from 204 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

99-61-6

SMILES

O=Cc1cccc([N+](=O)[O-])c1

InChIKey

ZETIVVHRRQLWFW-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H

Weigh it out

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

Names and synonyms

7 names

Benzaldehyde, 3-nitro-
Benzaldehyde, m-nitro-
m-Nitrobenzaldehyde
5-Nitrobenzaldehyde
NSC 5504
3-Nitrophenylcarboxaldehyde
3-Nitrobenzenecarboxaldehyde

Work with 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

3,5-Dinitrobenzaldehyde14193-18-167 % similar 3-Nitrostyrene586-39-067 % similar 1,3-Dinitrobenzene99-65-064 % similar 3-Nitrobenzaldoxime3431-62-761 % similar 3-Bromo-5-nitrobenzaldehyde355134-13-356 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-055 % similar 3-Nitrochlorobenzene121-73-355 % similar 1-Fluoro-3-nitrobenzene402-67-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitrobenzaldehyde552-89-6 4-Nitrobenzaldehyde555-16-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia