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Molecule
(1-Bromocyclopentyl)(2-Chlorophenyl)Methanone
CAS: 6740-86-9 · C12H12BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6740-86-9
- Molecular Formula
- C12H12BrClO
- Molecular Mass
- 287.58 g/mol
Identifiers
CAS Registry Number
6740-86-9
SMILES
O=C(c1ccccc1Cl)C1(Br)CCCC1
InChI Key
DDVNLGGCSRULIL-UHFFFAOYSA-N
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
Names and Synonyms
- (1-Bromocyclopentyl)(2-Chlorophenyl)Methanone Synonym
- Methanone, (1-bromocyclopentyl)(2-chlorophenyl)- Synonym
- Ketone, 1-bromocyclopentyl o-chlorophenyl Synonym
- (1-Bromocyclopentyl)(2-chlorophenyl)methanone Synonym
- 1-Bromocyclopentyl o-chlorophenyl ketone Synonym
- 1-Bromocyclopentyl 2-chlorophenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.58 g/mol | CAS Common Chemistry |
| 287.58400000000006 g/mol | RDKit | |
| 287.584 g/mol | RDKit | |
| 287.581 g/mol | chempirical lib | |
| 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 |
| 4.2304 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.90850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 285.976004784 g/mol | RDKit |
| Boiling Point | 111-114 °C @ 0.1 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 |
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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 = 287.58 g/mol. Edit any field — others recompute live.
