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4-Hydroxybenzyl Cyanide
CAS: 14191-95-8 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14191-95-8
Molecular Formula:
C8H7NO
Molecular Weight:
133.14999999999998 g/mol
Names and Synonyms:
4-Hydroxybenzyl Cyanide
Benzeneacetonitrile, 4-hydroxy-
Acetonitrile, (p-hydroxyphenyl)-
4-Hydroxybenzeneacetonitrile
p-Hydroxybenzyl cyanide
p-Hydroxyphenylacetonitrile
(4-Hydroxyphenyl)acetonitrile
4-Hydroxybenzyl cyanide
α-Cyano-p-cresol
4-(Cyanomethyl)phenol
4-Hydroxybenzylnitrile
NSC 76080
2-(4-Hydroxyphenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(O)cc1
InChI:
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC1=CC=C(O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65-70 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzyl cyanide None | Legacy Database |
| LogP | 1.45828 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.42380000000001 | RDKit |
