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3-Nitrobenzyl Alcohol
CAS: 619-25-0 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-25-0
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
3-Nitrobenzyl Alcohol
Benzenemethanol, 3-nitro-
Benzyl alcohol, m-nitro-
3-Nitrobenzenemethanol
m-Nitrobenzyl alcohol
3-Nitrobenzyl alcohol
(3-Nitrophenyl)methanol
NSC 5388
m-Nitrophenylmethanol
m-(Hydroxymethyl)nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(CO)c1
InChI:
InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
Key Properties
Boiling Point
175-180 °C
CAS Common Chemistry
Melting Point
30.5 °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 | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitrobenzyl_alcohol | CAS Common Chemistry |
| Boiling Point | 175-180 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CWNPOQFCIIFQDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.0871 | RDKit |
| Molar Refractivity | 39.01920000000002 | RDKit |
