Back to Search
Molecule
4-Chlorobutyrophenone
CAS: 939-52-6 · C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 939-52-6
- Molecular Formula
- C10H11ClO
- Molecular Mass
- 182.65 g/mol
Identifiers
CAS Registry Number
939-52-6
SMILES
O=C(CCCCl)c1ccccc1
InChI Key
GHEFQKHLHFXSBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- 4-Chlorobutyrophenone Synonym
- 1-Butanone, 4-chloro-1-phenyl- Synonym
- Butyrophenone, 4-chloro- Synonym
- 4-Chloro-1-phenyl-1-butanone Synonym
- γ-Chlorobutyrophenone Synonym
- 4-Chlorobutyrophenone Synonym
- 3-Benzoylpropyl chloride Synonym
- 3-Chloropropyl phenyl ketone Synonym
- 1-Benzoyl-3-chloropropane Synonym
- NSC 76579 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.65000000000003 g/mol | RDKit | |
| 182.647 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.149 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHEFQKHLHFXSBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19.5 °C | CAS Common Chemistry |
| Name | 4-Chlorobutyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.888300000000001 | RDKit |
| 2.8883 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 50.72650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 182.049842652 g/mol | RDKit |
| Boiling Point | 133.5-135 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 182.65 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO.
