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Molecule
Benzenebutanoyl Chloride
CAS: 18496-54-3 · C10H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18496-54-3
- Molecular Formula
- C10H11ClO
- Molecular Mass
- 182.65 g/mol
Identifiers
CAS Registry Number
18496-54-3
SMILES
O=C(Cl)CCCc1ccccc1
InChI Key
VQDQISMDUHBUFF-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- Benzenebutanoyl Chloride Common Name
- Benzenebutanoyl chloride Synonym
- Butyryl chloride, 4-phenyl- Synonym
- 4-Phenylbutyryl chloride Synonym
- 4-Phenylbutanoyl chloride Synonym
- γ-Phenylbutyric chloride Synonym
- γ-Phenylbutyryl chloride Synonym
- 4-Phenylbutyric acid chloride 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 | |
| Canonical SMILES | O=C(Cl)CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VQDQISMDUHBUFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5-99 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | Benzenebutanoyl chloride | 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 | 2.774700000000001 | RDKit |
| 2.7747 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 50.24000000000003 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 | 123-124 °C @ 13 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
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20
0 ppm
| 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 = 182.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO.
