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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 Mass:
151.12 g/mol
Names and Synonyms:
3-Nitrobenzaldehyde
Benzaldehyde, 3-nitro-
Benzaldehyde, m-nitro-
3-Nitrobenzaldehyde
m-Nitrobenzaldehyde
5-Nitrobenzaldehyde
NSC 5504
3-Nitrophenylcarboxaldehyde
3-Nitrobenzenecarboxaldehyde
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
Key Properties
Boiling Point
164 °C
CAS Common Chemistry
Melting Point
58.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.12 g/mol | CAS Common Chemistry |
| 151.12099999999998 g/mol | RDKit | |
| 151.02694302 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitrobenzaldehyde | CAS Common Chemistry |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZETIVVHRRQLWFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58.5 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 1.4073 | RDKit |
| Molar Refractivity | 38.48390000000001 | RDKit |
