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Molecule
1-(3-Chloropropoxy)-4-Fluorobenzene
CAS: 1716-42-3 · C9H10ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1716-42-3
- Molecular Formula
- C9H10ClFO
- Molecular Mass
- 188.63 g/mol
Identifiers
CAS Registry Number
1716-42-3
SMILES
Fc1ccc(OCCCCl)cc1
InChI Key
DFFWYMMOMUTKOI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClFO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
Names and Synonyms
- 1-(3-Chloropropoxy)-4-Fluorobenzene Synonym
- Benzene, 1-(3-chloropropoxy)-4-fluoro- Synonym
- Ether, 3-chloropropyl p-fluorophenyl Synonym
- 1-(3-Chloropropoxy)-4-fluorobenzene Synonym
- 1-Chloro-3-(p-fluorophenoxy)propane Synonym
- 1-Chloro-3-(4-fluorophenoxy)propane Synonym
- 3-(p-Fluorophenoxy)propyl chloride Synonym
- 3-Chloropropyl 4-fluorophenyl ether Synonym
- 4-(3-Chloropropoxy)-1-fluorobenzene Synonym
- 3-(4-Fluorophenoxy)propyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.63 g/mol | CAS Common Chemistry |
| 188.62900000000002 g/mol | RDKit | |
| 188.629 g/mol | RDKit | |
| 188.626 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2519 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(OCCCCl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClFO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DFFWYMMOMUTKOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chloropropoxy)-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.833400000000001 | RDKit |
| 2.8334 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 47.23200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 188.04042084 g/mol | RDKit |
| Boiling Point | 130-133 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 188.63 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
