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Α,Α′-Dichloro-O-Xylene
CAS: 612-12-4 | C8H8Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-12-4
Molecular Formula:
C8H8Cl2
Molecular Mass:
175.06 g/mol
Names and Synonyms:
Α,Α′-Dichloro-O-Xylene
Benzene, 1,2-bis(chloromethyl)-
o-Xylene, α,α′-dichloro-
1,2-Bis(chloromethyl)benzene
α,α′-Dichloro-o-xylene
o-Xylylene dichloride
o-Bis(chloromethyl)benzene
o-Xylene-α,α′-dichloride
NSC 71934
Identifiers:
SMILES:
ClCc1ccccc1CCl
InChI:
InChI=1S/C8H8Cl2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
Key Properties
Boiling Point
239.5 °C
CAS Common Chemistry
Melting Point
55 °C
CAS Common Chemistry
Density
1.37 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 | 175.06 g/mol | CAS Common Chemistry |
| 175.05799999999996 g/mol | RDKit | |
| 174.000305616 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 239.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=1C=CC=CC1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FMGGHNGKHRCJLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | α,α′-Dichloro-o-xylene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.164200000000002 | RDKit |
| Molar Refractivity | 45.55600000000002 | RDKit |
