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Molecule
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
Identifiers
CAS Registry Number
68301-59-7
SMILES
CC(=O)c1ccc(O)cc1Cl
InChI Key
LEQXWOPVKMSPDV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
Names and Synonyms
- 1-(2-Chloro-4-Hydroxyphenyl)Ethanone Systematic Name
- Ethanone, 1-(2-chloro-4-hydroxyphenyl)- Synonym
- 1-(2-Chloro-4-hydroxyphenyl)ethanone Synonym
- 2′-Chloro-4′-hydroxyacetophenone Synonym
- 3-Chloro-4-acetylphenol Synonym
- 1-(2-Chloro-4-hydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.59499999999997 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| 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 |
| 2.2482 | RDKit | |
| Molar Refractivity | 43.12130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
