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Molecule
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 Mass
- 112.56 g/mol
Identifiers
CAS Registry Number
108-90-7
SMILES
Clc1ccccc1
InChI Key
MVPPADPHJFYWMZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Chlorobenzene Synonym
- Benzene, chloro- Synonym
- Chlorobenzene Synonym
- MCB Synonym
- Monochlorobenzene Synonym
- Phenyl chloride Synonym
- Tetrosin SP Synonym
- IP Carrier T 40 Synonym
- CP 27 Synonym
- NSC 8433 Synonym
- Chlorobenezene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.56 g/mol | CAS Common Chemistry |
| 112.55899999999997 g/mol | RDKit | |
| 112.559 g/mol | RDKit | |
| 112.556 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1058 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorobenzene | CAS Common Chemistry |
| Boiling Point | 131.7 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45.2 °C | CAS Common Chemistry |
| Name | Chlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.34 | RDKit |
| Molar Refractivity | 31.451999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.00797784 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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Quick conversion
MW = 112.56 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
