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Benzoyl Chloride
CAS: 98-88-4 | C7H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-88-4
Molecular Formula:
C7H5ClO
Molecular Weight:
140.569 g/mol
Names and Synonyms:
Benzoyl Chloride
Benzoylchloride
7-Cyanoheptyl benzoate
Phenylcarboxyl chloride
B 0105
Phenylcarbonyl chloride
Benzoic acid chloride
Benzenecarbonyl chloride
Benzaldehyde, α-chloro-
Benzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccccc1
InChI:
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.57 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzoyl_chloride None | Legacy Database |
| cas-boiling-point | 197.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.2070 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=PASDCCFISLVPSO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -1.0 °C None | Legacy Database |
| cas-name | Benzoyl chloride None | Legacy Database |
| wikipedia-name | Benzoyl chloride None | Legacy Database |
| LogP | 2.0656 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.569 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.62550000000002 | RDKit |
