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4-Nitrobenzyl Alcohol
CAS: 619-73-8 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-73-8
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
4-Nitrobenzyl Alcohol
Benzenemethanol, 4-nitro-
Benzyl alcohol, p-nitro-
4-Nitrobenzenemethanol
4-Nitrobenzyl alcohol
p-(Hydroxymethyl)nitrobenzene
(4-Nitrophenyl)methanol
p-Nitrobenzyl alcohol
4-(Hydroxymethyl)nitrobenzene
1-(Hydroxymethyl)-4-nitrobenzene
NSC 5389
p-Nitrophenylmethanol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CO)cc1
InChI:
InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Melting Point
96.5 °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 | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKTYGPATCNUWKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5 °C | CAS Common Chemistry |
| Name | 4-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 |
