Back to Search
Benzyl Chloride
CAS: 100-44-7 | C7H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-44-7
Molecular Formula:
C7H7Cl
Molecular Weight:
126.58599999999996 g/mol
Names and Synonyms:
Benzyl Chloride
NSC 8043
Chlorophenylmethane
Bnol
Tolyl chloride
Toluene, α-chloro-
Benzyl chloride
(Chloromethyl)benzene
Benzene, (chloromethyl)-
1-Chloromethylbenzene
Phenylmethyl chloride
α-Chlorotoluene
ω-Chlorotoluene
Identifiers:
SMILES:
ClCc1ccccc1
InChI:
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
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 | 126.59 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzyl_chloride None | Legacy Database |
| cas-boiling-point | 179 °C None | Legacy Database |
| cas-canonical-smile | ClCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.100 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45 °C None | Legacy Database |
| cas-name | Benzyl chloride None | Legacy Database |
| wikipedia-name | Benzyl chloride None | Legacy Database |
| LogP | 2.4254000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.58599999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.99900000000001 | RDKit |
