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1-(3-Chloropropoxy)-4-Fluorobenzene
CAS: 1716-42-3 | C9H10ClFO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1716-42-3
Molecular Formula:
C9H10ClFO
Molecular Mass:
188.63 g/mol
Names and Synonyms:
1-(3-Chloropropoxy)-4-Fluorobenzene
Benzene, 1-(3-chloropropoxy)-4-fluoro-
Ether, 3-chloropropyl p-fluorophenyl
1-(3-Chloropropoxy)-4-fluorobenzene
1-Chloro-3-(p-fluorophenoxy)propane
1-Chloro-3-(4-fluorophenoxy)propane
3-(p-Fluorophenoxy)propyl chloride
3-Chloropropyl 4-fluorophenyl ether
4-(3-Chloropropoxy)-1-fluorobenzene
3-(4-Fluorophenoxy)propyl chloride
Identifiers:
SMILES:
Fc1ccc(OCCCCl)cc1
InChI:
InChI=1S/C9H10ClFO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
Key Properties
Boiling Point
130-133 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.25 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 | 188.63 g/mol | CAS Common Chemistry |
| 188.62900000000002 g/mol | RDKit | |
| 188.04042084 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2519 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-133 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 47.23200000000002 | RDKit |
