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Molecule
(2-Chlorophenyl)Cyclopentylmethanone
CAS: 6740-85-8 · C12H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6740-85-8
- Molecular Formula
- C12H13ClO
- Molecular Mass
- 208.69 g/mol
Identifiers
CAS Registry Number
6740-85-8
SMILES
O=C(c1ccccc1Cl)C1CCCC1
InChI Key
QIJMMRNZBJHXRI-UHFFFAOYSA-N
InChI
InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
Names and Synonyms
- (2-Chlorophenyl)Cyclopentylmethanone Synonym
- Methanone, (2-chlorophenyl)cyclopentyl- Synonym
- Ketone, o-chlorophenyl cyclopentyl Synonym
- (2-Chlorophenyl)cyclopentylmethanone Synonym
- Cyclopentyl o-chlorophenyl ketone Synonym
- Cyclopentyl 2-chlorophenyl ketone Synonym
- 2-Chlorophenyl cyclopentyl ketone Synonym
- (2-Chlorobenzoyl)cyclopentane Synonym
- (2-Chlorophenyl)(cyclopentyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.69 g/mol | CAS Common Chemistry |
| 208.68799999999993 g/mol | RDKit | |
| 208.688 g/mol | RDKit | |
| 208.685 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIJMMRNZBJHXRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Chlorophenyl)cyclopentylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.712900000000002 | RDKit |
| 3.7129 | RDKit | |
| Molar Refractivity | 57.740500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.065492716 g/mol | RDKit |
| Boiling Point | 96-97 °C @ 0.3 Torr | CAS Common Chemistry |
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 = 208.69 g/mol. Edit any field — others recompute live.
