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Benzenebutanoyl Chloride
CAS: 18496-54-3 | C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18496-54-3
Molecular Formula:
C10H11ClO
Molecular Mass:
182.65 g/mol
Names and Synonyms:
Benzenebutanoyl Chloride
Benzenebutanoyl chloride
Butyryl chloride, 4-phenyl-
4-Phenylbutyryl chloride
4-Phenylbutanoyl chloride
γ-Phenylbutyric chloride
γ-Phenylbutyryl chloride
4-Phenylbutyric acid chloride
Identifiers:
SMILES:
O=C(Cl)CCCc1ccccc1
InChI:
InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Key Properties
Boiling Point
123-124 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
96.5-99 °C @ Solvent: Ligroine, Dichloromethane
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 | 182.65 g/mol | CAS Common Chemistry |
| 182.65000000000003 g/mol | RDKit | |
| 182.049842652 g/mol | RDKit | |
| Boiling Point | 123-124 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.24000000000003 | RDKit |
