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4-Tert-Butylbenzoyl Chloride
CAS: 1710-98-1 | C11H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1710-98-1
Molecular Formula:
C11H13ClO
Molecular Mass:
196.68 g/mol
Names and Synonyms:
4-Tert-Butylbenzoyl Chloride
Benzoyl chloride, 4-(1,1-dimethylethyl)-
Benzoyl chloride, p-tert-butyl-
4-(1,1-Dimethylethyl)benzoyl chloride
p-tert-Butylbenzoyl chloride
4-tert-Butylbenzoyl chloride
4-tert-Butylbenzoic acid chloride
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
Key Properties
Boiling Point
107-109 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
177.5-179 °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 | 196.68 g/mol | CAS Common Chemistry |
| 196.677 g/mol | RDKit | |
| 196.065492716 g/mol | RDKit | |
| Boiling Point | 107-109 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNLMYNASWOULQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177.5-179 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 4-tert-Butylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.363100000000002 | RDKit |
| Molar Refractivity | 55.325500000000034 | RDKit |
