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5′-Chloro-2′-Hydroxyacetophenone
CAS: 1450-74-4 | C8H7ClO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1450-74-4
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.60 g/mol
Names and Synonyms:
5′-Chloro-2′-Hydroxyacetophenone
Ethanone, 1-(5-chloro-2-hydroxyphenyl)-
Acetophenone, 5′-chloro-2′-hydroxy-
1-(5-Chloro-2-hydroxyphenyl)ethanone
5′-Chloro-2′-hydroxyacetophenone
2-Acetyl-4-chlorophenol
2′-Hydroxy-5′-chloroacetophenone
NSC 46622
3-Chloro-6-hydroxyacetophenone
1-(5-Chloro-2-hydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Cl)ccc1O
InChI:
InChI=1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3
Key Properties
Boiling Point
126-128 °C @ Press: 28 Torr
CAS Common Chemistry
Melting Point
54 °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 |
| 170.595 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Boiling Point | 126-128 °C @ Press: 28 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(Cl)=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTGCUDZCCIRWHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 5′-Chloro-2′-hydroxyacetophenone | 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 | 2.2482 | RDKit |
| Molar Refractivity | 43.12130000000002 | RDKit |
