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Molecule
3,3-Bis(Chloromethyl)Oxetane
CAS: 78-71-7 · C5H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-71-7
- Molecular Formula
- C5H8Cl2O
- Molecular Mass
- 155.02 g/mol
Identifiers
CAS Registry Number
78-71-7
SMILES
ClCC1(CCl)COC1
InChI Key
CXURGFRDGROIKG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2
Names and Synonyms
- 3,3-Bis(Chloromethyl)Oxetane Systematic Name
- Oxetane, 3,3-bis(chloromethyl)- Synonym
- 3,3-Bis(chloromethyl)oxetane Synonym
- 3,3-Bis(chloromethyl)oxacyclobutane Synonym
- 3,3-Bis(chloromethyl)-1-oxacyclobutane Synonym
- NSC 650608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 155.018 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3-Bis(chloromethyl)oxetane | CAS Common Chemistry |
| Canonical SMILES | ClCC1(CCl)COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CXURGFRDGROIKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.7 °C | CAS Common Chemistry |
| Name | 3,3-Bis(chloromethyl)oxetane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4806 | RDKit |
| Molar Refractivity | 34.692 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.995220236 g/mol | RDKit |
| Boiling Point | 80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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MW = 155.02 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8Cl2O.
