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2-Allylphenol
CAS: 1745-81-9 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1745-81-9
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
2-Allylphenol
Phenol, 2-(2-propen-1-yl)-
Phenol, o-allyl-
Phenol, 2-(2-propenyl)-
2-(2-Propen-1-yl)phenol
2-Allylphenol
o-Allylphenol
2-(2-Propenyl)phenol
NSC 1538
o-(2-Propenyl)phenol
Yinguo
6-(Prop-2-en-1-yl)phenol
Identifiers:
SMILES:
C=CCc1ccccc1O
InChI:
InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1207000000000007 | RDKit |
| molecular_mass | 134.18 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1CC=C None | Legacy Database |
| cas-density | 1.0161 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QIRNGVVZBINFMX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | 2-Allylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.007800000000024 | RDKit |
