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2-Nitrobenzyl Alcohol
CAS: 612-25-9 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-25-9
Molecular Formula:
C7H7NO3
Molecular Weight:
153.13699999999997 g/mol
Names and Synonyms:
2-Nitrobenzyl Alcohol
(2-Nitrophenyl)methanol
NSC 66512
o-(Hydroxymethyl)nitrobenzene
2-Nitrobenzyl alcohol
o-Nitrobenzyl alcohol
2-Nitrobenzenemethanol
Benzyl alcohol, o-nitro-
Benzenemethanol, 2-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1CO
InChI:
InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(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
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 153.13699999999997 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 |
| Physical Properties | LogP | 1.0871 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-boiling-point | 270 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=CC1CO | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BWRBVBFLFQKBPT-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 74 °C | Legacy Database | |
| cas-name | 2-Nitrobenzyl alcohol | Legacy Database | |
| Molar | Molar Refractivity | 39.01920000000002 | RDKit |
