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(2-Chlorophenyl)Cyclopentylmethanone
CAS: 6740-85-8 | C12H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6740-85-8
Molecular Formula:
C12H13ClO
Molecular Mass:
208.69 g/mol
Names and Synonyms:
(2-Chlorophenyl)Cyclopentylmethanone
Methanone, (2-chlorophenyl)cyclopentyl-
Ketone, o-chlorophenyl cyclopentyl
(2-Chlorophenyl)cyclopentylmethanone
Cyclopentyl o-chlorophenyl ketone
Cyclopentyl 2-chlorophenyl ketone
2-Chlorophenyl cyclopentyl ketone
(2-Chlorobenzoyl)cyclopentane
(2-Chlorophenyl)(cyclopentyl)methanone
Identifiers:
SMILES:
O=C(c1ccccc1Cl)C1CCCC1
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
Key Properties
Boiling Point
96-97 °C @ Press: 0.3 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.69 g/mol | CAS Common Chemistry |
| 208.68799999999993 g/mol | RDKit | |
| 208.065492716 g/mol | RDKit | |
| Boiling Point | 96-97 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 57.740500000000026 | RDKit |
