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Molecule
Benzyl Chloride
CAS: 100-44-7 · C7H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-44-7
- Molecular Formula
- C7H7Cl
- Molecular Mass
- 126.59 g/mol
Identifiers
CAS Registry Number
100-44-7
SMILES
ClCc1ccccc1
InChI Key
KCXMKQUNVWSEMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Benzyl Chloride Common Name
- Benzene, (chloromethyl)- Synonym
- Toluene, α-chloro- Synonym
- (Chloromethyl)benzene Synonym
- Benzyl chloride Synonym
- ω-Chlorotoluene Synonym
- Chlorophenylmethane Synonym
- Tolyl chloride Synonym
- α-Chlorotoluene Synonym
- Phenylmethyl chloride Synonym
- NSC 8043 Synonym
- 1-Chloromethylbenzene Synonym
- Bnol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.59 g/mol | CAS Common Chemistry |
| 126.58599999999996 g/mol | RDKit | |
| 126.586 g/mol | RDKit | |
| 126.583 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.100 g/cm3 @ 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 |
| 2.4254 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 35.99900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 126.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.59 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl.
