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Molecule
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
Identifiers
CAS Registry Number
13997-73-4
SMILES
C=CCc1cc(Cl)ccc1O
InChI Key
NQZKLVHWFYHXGH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2
Names and Synonyms
- 2-Allyl-4-Chlorophenol Systematic Name
- Phenol, 4-chloro-2-(2-propen-1-yl)- Synonym
- Phenol, 2-allyl-4-chloro- Synonym
- Phenol, 4-chloro-2-(2-propenyl)- Synonym
- 4-Chloro-2-(2-propen-1-yl)phenol Synonym
- 2-Allyl-4-chlorophenol Synonym
- 4-Chloro-2-allylphenol Synonym
- NSC 1539 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.623 g/mol | RDKit | |
| 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 |
| 2.7741 | RDKit | |
| Molar Refractivity | 47.01780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 168.034192588 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO.
