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3-(Hydroxymethyl)Benzonitrile
CAS: 874-97-5 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-97-5
Molecular Formula:
C8H7NO
Molecular Weight:
133.14999999999998 g/mol
Names and Synonyms:
3-(Hydroxymethyl)Benzonitrile
3-Cyanobenzenemethanol
3-Cyanobenzyl alcohol
m-Cyanobenzyl alcohol
3-(Hydroxymethyl)benzonitrile
m-Tolunitrile, α-hydroxy-
Benzonitrile, 3-(hydroxymethyl)-
Identifiers:
SMILES:
N#Cc1cccc(CO)c1
InChI:
InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.05058 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 109-110 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=CC(=C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PCOFIIVWHXIDGT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Hydroxymethyl)benzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.079800000000006 | RDKit |
