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Molecule
1-(3-Chlorophenyl)Ethanone
CAS: 99-02-5 · C8H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-02-5
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
99-02-5
SMILES
CC(=O)c1cccc(Cl)c1
InChI Key
UUWJBXKHMMQDED-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Names and Synonyms
- 1-(3-Chlorophenyl)Ethanone Synonym
- Ethanone, 1-(3-chlorophenyl)- Synonym
- Acetophenone, 3′-chloro- Synonym
- 1-(3-Chlorophenyl)ethanone Synonym
- m-Chloroacetophenone Synonym
- 3′-Chloroacetophenone Synonym
- 1-Acetyl-3-chlorobenzene Synonym
- Methyl 3-chlorophenyl ketone Synonym
- 3-Chlorophenyl methyl ketone Synonym
- 1-(3-Chlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.59599999999998 g/mol | RDKit | |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2130 g/cm3 @ 10 °C | CAS Common Chemistry | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUWJBXKHMMQDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.542600000000001 | RDKit |
| 2.5426 | RDKit | |
| Molar Refractivity | 41.45650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 154.60 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
