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(1-Bromocyclopentyl)(2-Chlorophenyl)Methanone
CAS: 6740-86-9 | C12H12BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6740-86-9
Molecular Formula:
C12H12BrClO
Molecular Mass:
287.58 g/mol
Names and Synonyms:
(1-Bromocyclopentyl)(2-Chlorophenyl)Methanone
Methanone, (1-bromocyclopentyl)(2-chlorophenyl)-
Ketone, 1-bromocyclopentyl o-chlorophenyl
(1-Bromocyclopentyl)(2-chlorophenyl)methanone
1-Bromocyclopentyl o-chlorophenyl ketone
1-Bromocyclopentyl 2-chlorophenyl ketone
Identifiers:
SMILES:
O=C(c1ccccc1Cl)C1(Br)CCCC1
InChI:
InChI=1S/C12H12BrClO/c13-12(7-3-4-8-12)11(15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2
Key Properties
Boiling Point
111-114 °C @ Press: 0.1 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 | 287.58 g/mol | CAS Common Chemistry |
| 287.58400000000006 g/mol | RDKit | |
| 285.976004784 g/mol | RDKit | |
| Boiling Point | 111-114 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C2(Br)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12BrClO/c13-12(7-3-4-8-12)11(15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DDVNLGGCSRULIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1-Bromocyclopentyl)(2-chlorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.230400000000002 | RDKit |
| Molar Refractivity | 65.90850000000002 | RDKit |
