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Chlorobenzene
CAS: 108-90-7 | C6H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-90-7
Molecular Formula:
C6H5Cl
Molecular Weight:
112.55899999999997 g/mol
Names and Synonyms:
Chlorobenzene
Benzene, chloro-
Chlorobenzene
MCB
Monochlorobenzene
Phenyl chloride
Tetrosin SP
IP Carrier T 40
CP 27
NSC 8433
Chlorobenezene
Identifiers:
SMILES:
Clc1ccccc1
InChI:
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
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 | 112.56 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chlorobenzene None | Legacy Database |
| cas-boiling-point | 131.7 °C None | Legacy Database |
| cas-canonical-smile | ClC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.1058 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45.2 °C None | Legacy Database |
| cas-name | Chlorobenzene None | Legacy Database |
| wikipedia-name | Chlorobenzene None | Legacy Database |
| LogP | 2.34 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.55899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.00797784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 31.451999999999998 | RDKit |
