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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 Mass:
140.57 g/mol
Names and Synonyms:
Benzoyl Chloride
Benzoyl chloride
Benzaldehyde, α-chloro-
Benzenecarbonyl chloride
Benzoic acid chloride
Phenylcarbonyl chloride
B 0105
Phenylcarboxyl chloride
7-Cyanoheptyl benzoate
Benzoylchloride
Identifiers:
SMILES:
O=C(Cl)c1ccccc1
InChI:
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
197.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-1.0 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 | 140.57 g/mol | CAS Common Chemistry |
| 140.569 g/mol | RDKit | |
| 140.00289246 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2070 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoyl_chloride | CAS Common Chemistry |
| Boiling Point | 197.2 °C @ Press: 760 Torr | 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 | RDKit |
