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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 Weight:
153.137 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 153.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Nitrobenzyl_alcohol | Legacy Database | |
| cas-boiling-point | 175-180 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC=CC(=C1)CO | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=CWNPOQFCIIFQDM-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 30.5 °C | Legacy Database | |
| cas-name | 3-Nitrobenzyl alcohol | Legacy Database | |
| wikipedia-name | 3-Nitrobenzyl alcohol | Legacy Database | |
| LogP | 1.0871 | RDKit | |
| Molecular | Molecular Weight | 153.137 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 39.01920000000002 | RDKit |
