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Molecule
1,3-Bis(Chloromethyl)Benzene
CAS: 626-16-4 · C8H8Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-16-4
- Molecular Formula
- C8H8Cl2
- Molecular Mass
- 175.06 g/mol
Identifiers
CAS Registry Number
626-16-4
SMILES
ClCc1cccc(CCl)c1
InChI Key
GRJWOKACBGZOKT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
Names and Synonyms
- 1,3-Bis(Chloromethyl)Benzene Synonym
- Benzene, 1,3-bis(chloromethyl)- Synonym
- m-Xylene, α,α′-dichloro- Synonym
- 1,3-Bis(chloromethyl)benzene Synonym
- m-Xylylene dichloride Synonym
- α,α′-Dichloro-m-xylene Synonym
- m-Bis(chloromethyl)benzene Synonym
- m-Xylene dichloride Synonym
- NSC 96971 Synonym
- 3-(Chloromethyl)benzyl chloride Synonym
- α′,α′-Dichloro-m-xylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.06 g/mol | CAS Common Chemistry |
| 175.058 g/mol | RDKit | |
| 175.052 g/mol | chempirical lib | |
| Boiling Point | 251.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GRJWOKACBGZOKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.2 °C | CAS Common Chemistry |
| Name | 1,3-Bis(chloromethyl)benzene | 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 |
| 3.1642 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 45.55600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.000305616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 175.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2.
