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Molecule
1-(4-Chlorophenyl)-1-Pentanone
CAS: 25017-08-7 · C11H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25017-08-7
- Molecular Formula
- C11H13ClO
- Molecular Mass
- 196.68 g/mol
Identifiers
CAS Registry Number
25017-08-7
SMILES
CCCCC(=O)c1ccc(Cl)cc1
InChI Key
XMUGWCSIQUJOFA-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
Names and Synonyms
- 1-(4-Chlorophenyl)-1-Pentanone Systematic Name
- 1-Pentanone, 1-(4-chlorophenyl)- Synonym
- Valerophenone, 4′-chloro- Synonym
- 1-(4-Chlorophenyl)-1-pentanone Synonym
- p-Chlorovalerophenone Synonym
- 4′-Chlorovalerophenone Synonym
- 4-Chlorophenyl butyl ketone Synonym
- NSC 76591 Synonym
- 1-(4-Chlorophenyl)pentan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.68 g/mol | CAS Common Chemistry |
| 196.677 g/mol | RDKit | |
| 196.674 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMUGWCSIQUJOFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 1-(4-Chlorophenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.712900000000003 | RDKit |
| 3.7129 | RDKit | |
| Molar Refractivity | 55.30750000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 196.065492716 g/mol | RDKit |
| Boiling Point | 140 °C @ 12 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
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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 = 196.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13ClO.
