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Molecule
4-Tert-Butylbenzoyl Chloride
CAS: 1710-98-1 · C11H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1710-98-1
- Molecular Formula
- C11H13ClO
- Molecular Mass
- 196.68 g/mol
Identifiers
CAS Registry Number
1710-98-1
SMILES
CC(C)(C)c1ccc(C(=O)Cl)cc1
InChI Key
WNLMYNASWOULQY-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
Names and Synonyms
- 4-Tert-Butylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-(1,1-dimethylethyl)- Synonym
- Benzoyl chloride, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzoyl chloride Synonym
- p-tert-Butylbenzoyl chloride Synonym
- 4-tert-Butylbenzoyl chloride Synonym
- 4-tert-Butylbenzoic acid chloride 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(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 |
| 3.3631 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 55.325500000000034 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 | 107-109 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
