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Benzal Chloride
CAS: 98-87-3 | C7H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-87-3
Molecular Formula:
C7H6Cl2
Molecular Mass:
161.03 g/mol
Names and Synonyms:
Benzal Chloride
Benzene, (dichloromethyl)-
Toluene, α,α-dichloro-
(Dichloromethyl)benzene
Benzal chloride
Benzyl dichloride
Benzylene chloride
Benzylidene chloride
α,α-Dichlorotoluene
Dichlorophenylmethane
NSC 7915
Identifiers:
SMILES:
ClC(Cl)c1ccccc1
InChI:
InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
205 °C
CAS Common Chemistry
Melting Point
-16.4 °C
CAS Common Chemistry
Density
1.26 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 | 161.03 g/mol | CAS Common Chemistry |
| 161.031 g/mol | RDKit | |
| 159.984655552 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.26 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzal_chloride | CAS Common Chemistry |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=CAHQGWAXKLQREW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.4 °C | CAS Common Chemistry |
| Name | Benzal chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1628000000000016 | RDKit |
| Molar Refractivity | 40.88900000000002 | RDKit |
