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Molecule
Benzoyl Chloride
CAS: 98-88-4 · C7H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-88-4
- Molecular Formula
- C7H5ClO
- Molecular Mass
- 140.57 g/mol
Identifiers
CAS Registry Number
98-88-4
SMILES
O=C(Cl)c1ccccc1
InChI Key
PASDCCFISLVPSO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzoyl Chloride Common Name
- Benzoyl chloride Synonym
- Benzaldehyde, α-chloro- Synonym
- Benzenecarbonyl chloride Synonym
- Benzoic acid chloride Synonym
- Phenylcarbonyl chloride Synonym
- B 0105 Synonym
- Phenylcarboxyl chloride Synonym
- 7-Cyanoheptyl benzoate Synonym
- Benzoylchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.57 g/mol | CAS Common Chemistry |
| 140.569 g/mol | RDKit | |
| 140.566 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2070 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=PASDCCFISLVPSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.0 °C | CAS Common Chemistry |
| Name | Benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.0656 | RDKit |
| Molar Refractivity | 36.62550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.00289246 g/mol | RDKit |
| Boiling Point | 197.2 °C @ 760 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
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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Quick conversion
MW = 140.57 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO.
