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1-[3-(Chloromethyl)-4-Hydroxyphenyl]Ethanone
CAS: 24085-05-0 | C9H9ClO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
24085-05-0
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
1-[3-(Chloromethyl)-4-Hydroxyphenyl]Ethanone
Ethanone, 1-[3-(chloromethyl)-4-hydroxyphenyl]-
Acetophenone, 3′-(chloromethyl)-4′-hydroxy-
1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone
3-(Chloromethyl)-4-hydroxyacetophenone
3′-Chloromethyl-4′-hydroxyacetophenone
3-Chloromethyl-4-hydroxyphenyl methyl ketone
1-[3-(Chloromethyl)-4-hydroxyphenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(O)c(CCl)c1
InChI:
InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3
Key Properties
Melting Point
160 °C (decomp)
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 | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999996 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(=C1)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LAMHAMBOLINJML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C (decomp) | CAS Common Chemistry |
| Name | 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.3336000000000006 | RDKit |
| Molar Refractivity | 47.66830000000002 | RDKit |
