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1-Chloro-3-Methoxypropane
CAS: 36215-07-3 | C4H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36215-07-3
Molecular Formula:
C4H9ClO
Molecular Mass:
108.57 g/mol
Names and Synonyms:
1-Chloro-3-Methoxypropane
Propane, 1-chloro-3-methoxy-
Ether, 3-chloropropyl methyl
1-Chloro-3-methoxypropane
3-Chloro-1-methoxypropane
3-Chloropropyl methyl ether
3-Methoxypropyl chloride
3-Methoxy-1-chloropropane
Methyl 3-chloropropyl ether
Identifiers:
SMILES:
COCCCCl
InChI:
InChI=1S/C4H9ClO/c1-6-4-2-3-5/h2-4H2,1H3
Key Properties
Boiling Point
111 °C
CAS Common Chemistry
Melting Point
110-112 °C
CAS Common Chemistry
Density
1.00 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 | 108.57 g/mol | CAS Common Chemistry |
| 108.56800000000001 g/mol | RDKit | |
| 108.034192588 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0009 g/cm3 @ Temp: 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 | RDKit |
