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2-Allyl-4-Chlorophenol
CAS: 13997-73-4 | C9H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13997-73-4
Molecular Formula:
C9H9ClO
Molecular Mass:
168.62 g/mol
Names and Synonyms:
2-Allyl-4-Chlorophenol
Phenol, 4-chloro-2-(2-propen-1-yl)-
Phenol, 2-allyl-4-chloro-
Phenol, 4-chloro-2-(2-propenyl)-
4-Chloro-2-(2-propen-1-yl)phenol
2-Allyl-4-chlorophenol
4-Chloro-2-allylphenol
NSC 1539
Identifiers:
SMILES:
C=CCc1cc(Cl)ccc1O
InChI:
InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2
Key Properties
Boiling Point
133-134 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
48 °C
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 | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| 168.034192588 g/mol | RDKit | |
| Boiling Point | 133-134 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(O)C(=C1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NQZKLVHWFYHXGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 2-Allyl-4-chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.774100000000001 | RDKit |
| Molar Refractivity | 47.01780000000002 | RDKit |
