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1-(2-Chloro-4-Hydroxyphenyl)Ethanone
CAS: 68301-59-7 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68301-59-7
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.60 g/mol
Names and Synonyms:
1-(2-Chloro-4-Hydroxyphenyl)Ethanone
Ethanone, 1-(2-chloro-4-hydroxyphenyl)-
1-(2-Chloro-4-hydroxyphenyl)ethanone
2′-Chloro-4′-hydroxyacetophenone
3-Chloro-4-acetylphenol
1-(2-Chloro-4-hydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(O)cc1Cl
InChI:
InChI=1S/C8H7ClO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
Key Properties
Melting Point
110 °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 | 170.60 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEQXWOPVKMSPDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 1-(2-Chloro-4-hydroxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2482000000000006 | RDKit |
| Molar Refractivity | 43.12130000000002 | RDKit |
