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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 Mass:
126.59 g/mol
Names and Synonyms:
Benzyl Chloride
Benzene, (chloromethyl)-
Toluene, α-chloro-
(Chloromethyl)benzene
Benzyl chloride
ω-Chlorotoluene
Chlorophenylmethane
Tolyl chloride
α-Chlorotoluene
Phenylmethyl chloride
NSC 8043
1-Chloromethylbenzene
Bnol
Identifiers:
SMILES:
ClCc1ccccc1
InChI:
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
1.10 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 | 126.59 g/mol | CAS Common Chemistry |
| 126.58599999999996 g/mol | RDKit | |
| 126.023627904 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.100 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_chloride | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | Benzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.4254000000000007 | RDKit |
| Molar Refractivity | 35.99900000000001 | RDKit |
