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Molecule
1-Chloro-3-Methoxypropane
CAS: 36215-07-3 · C4H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36215-07-3
- Molecular Formula
- C4H9ClO
- Molecular Mass
- 108.57 g/mol
Identifiers
CAS Registry Number
36215-07-3
SMILES
COCCCCl
InChI Key
BQLHMMQUVJCTAN-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO/c1-6-4-2-3-5/h2-4H2,1H3
Names and Synonyms
- 1-Chloro-3-Methoxypropane Systematic Name
- Propane, 1-chloro-3-methoxy- Synonym
- Ether, 3-chloropropyl methyl Synonym
- 1-Chloro-3-methoxypropane Synonym
- 3-Chloro-1-methoxypropane Synonym
- 3-Chloropropyl methyl ether Synonym
- 3-Methoxypropyl chloride Synonym
- 3-Methoxy-1-chloropropane Synonym
- Methyl 3-chloropropyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.56800000000001 g/mol | RDKit | |
| 108.568 g/mol | RDKit | |
| 108.565 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0009 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 111 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO/c1-6-4-2-3-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQLHMMQUVJCTAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | 1-Chloro-3-methoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.2617 | RDKit |
| Molar Refractivity | 27.21299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 108.57 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO.
