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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 Weight:
153.137 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
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 |
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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 |
| cas-boiling-point | 185 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC=C(C=C1)CO | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=JKTYGPATCNUWKN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 96.5 °C | Legacy Database | |
| cas-name | 4-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 |
