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Molecule
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
Identifiers
CAS Registry Number
24085-05-0
SMILES
CC(=O)c1ccc(O)c(CCl)c1
InChI Key
LAMHAMBOLINJML-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3
Names and Synonyms
- 1-[3-(Chloromethyl)-4-Hydroxyphenyl]Ethanone Synonym
- Ethanone, 1-[3-(chloromethyl)-4-hydroxyphenyl]- Synonym
- Acetophenone, 3′-(chloromethyl)-4′-hydroxy- Synonym
- 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone Synonym
- 3-(Chloromethyl)-4-hydroxyacetophenone Synonym
- 3′-Chloromethyl-4′-hydroxyacetophenone Synonym
- 3-Chloromethyl-4-hydroxyphenyl methyl ketone Synonym
- 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999996 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| 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 |
| 2.3336 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.66830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
