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Molecule
4-Cyanobenzoyl Chloride
CAS: 6068-72-0 · C8H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6068-72-0
- Molecular Formula
- C8H4ClNO
- Molecular Mass
- 165.58 g/mol
Identifiers
CAS Registry Number
6068-72-0
SMILES
N#Cc1ccc(C(=O)Cl)cc1
InChI Key
USEDMAWWQDFMFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
Names and Synonyms
- 4-Cyanobenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-cyano- Synonym
- Benzoyl chloride, p-cyano- Synonym
- 4-Cyanobenzoyl chloride Synonym
- p-Cyanobenzoyl chloride Synonym
- 4-Cyanobenzoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.58 g/mol | CAS Common Chemistry |
| 165.579 g/mol | RDKit | |
| 165.576 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=USEDMAWWQDFMFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 4-Cyanobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.93728 | RDKit |
| 1.9373 | RDKit | |
| Molar Refractivity | 41.34050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.998141428 g/mol | RDKit |
| Boiling Point | 160-161 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 165.58 g/mol. Edit any field — others recompute live.
