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1,3-Dichloro-2,2-Bis(Chloromethyl)Propane
CAS: 3228-99-7 | C5H8Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3228-99-7
- Molecular Formula
- C5H8Cl4
- Molecular Mass
- 209.93 g/mol
Identifiers
CAS Registry Number
3228-99-7
SMILES
ClCC(CCl)(CCl)CCl
InChI Key
KPZGRMZPZLOPBS-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2
Names and Synonyms
- 1,3-Dichloro-2,2-Bis(Chloromethyl)Propane Systematic Name
- Propane, 1,3-dichloro-2,2-bis(chloromethyl)- Synonym
- 1,3-Dichloro-2,2-bis(chloromethyl)propane Synonym
- Pentaerythritol tetrachloride Synonym
- Pentaerythrityl tetrachloride Synonym
- Tetrachloride Synonym
- Tetrakis(chloromethyl)methane Synonym
- 2,2-Bis(chloromethyl)-1,3-dichloropropane Synonym
- NSC 405471 Synonym
- NSC 408644 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.93 g/mol | CAS Common Chemistry |
| 209.931 g/mol | RDKit | |
| 209.919 g/mol | chempirical lib | |
| Canonical SMILES | ClCC(CCl)(CCl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KPZGRMZPZLOPBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2,2-bis(chloromethyl)propane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9280000000000017 | RDKit |
| 2.928 | RDKit | |
| Molar Refractivity | 45.31300000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 207.938010976 g/mol | RDKit |
| Boiling Point | 100 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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|---|
200 ppm
180
160
140
120
100
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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.
