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3-Nitrobenzaldehyde
CAS: 99-61-6 | C7H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-61-6
Molecular Formula:
C7H5NO3
Molecular Weight:
151.12099999999998 g/mol
Names and Synonyms:
3-Nitrobenzaldehyde
3-Nitrobenzenecarboxaldehyde
3-Nitrophenylcarboxaldehyde
NSC 5504
5-Nitrobenzaldehyde
m-Nitrobenzaldehyde
3-Nitrobenzaldehyde
Benzaldehyde, m-nitro-
Benzaldehyde, 3-nitro-
Identifiers:
SMILES:
O=Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Nitrobenzaldehyde | Legacy Database | |
| cas-boiling-point | 164 °C | Legacy Database | |
| cas-canonical-smile | O=CC1=CC=CC(=C1)N(=O)=O | Legacy Database | |
| cas-inchi | InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H | Legacy Database | |
| cas-inchi-key | InChIKey=ZETIVVHRRQLWFW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 58.5 °C | Legacy Database | |
| cas-name | 3-Nitrobenzaldehyde | Legacy Database | |
| wikipedia-name | 3-Nitrobenzaldehyde | Legacy Database | |
| LogP | 1.4073 | RDKit | |
| Molecular | Molecular Weight | 151.12099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.02694302 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| Molar | Molar Refractivity | 38.48390000000001 | RDKit |
