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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 Mass:
133.15 g/mol
Names and Synonyms:
3-(Hydroxymethyl)Benzonitrile
Benzonitrile, 3-(hydroxymethyl)-
m-Tolunitrile, α-hydroxy-
3-(Hydroxymethyl)benzonitrile
m-Cyanobenzyl alcohol
3-Cyanobenzyl alcohol
3-Cyanobenzenemethanol
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
Key Properties
Boiling Point
109-110 °C @ Press: 0.1 Torr
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 | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| 133.052763844 g/mol | RDKit | |
| Boiling Point | 109-110 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCOFIIVWHXIDGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Hydroxymethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 1.05058 | RDKit |
| Molar Refractivity | 37.079800000000006 | RDKit |
