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Molecule
(4-Chlorophenyl)Cyclopropylmethanone
CAS: 6640-25-1 · C10H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6640-25-1
- Molecular Formula
- C10H9ClO
- Molecular Mass
- 180.63 g/mol
Identifiers
CAS Registry Number
6640-25-1
SMILES
O=C(c1ccc(Cl)cc1)C1CC1
InChI Key
OPSFCTBBDIDFJM-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
Names and Synonyms
- (4-Chlorophenyl)Cyclopropylmethanone Synonym
- Methanone, (4-chlorophenyl)cyclopropyl- Synonym
- Ketone, p-chlorophenyl cyclopropyl Synonym
- (4-Chlorophenyl)cyclopropylmethanone Synonym
- p-Chlorophenyl cyclopropyl ketone Synonym
- 4-Chlorophenyl cyclopropyl ketone Synonym
- (p-Chlorobenzoyl)cyclopropane Synonym
- Cyclopropyl 4-chlorophenyl ketone Synonym
- NSC 49315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.63 g/mol | CAS Common Chemistry |
| 180.634 g/mol | RDKit | |
| 180.631 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OPSFCTBBDIDFJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23-24 °C | CAS Common Chemistry |
| Name | (4-Chlorophenyl)cyclopropylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9327000000000014 | RDKit |
| 2.9327 | RDKit | |
| Molar Refractivity | 48.506500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.034192588 g/mol | RDKit |
| Boiling Point | 132-133 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| 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 = 180.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO.
