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1-Chloro-3-Fluorobenzene
CAS: 625-98-9 | C6H4ClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-98-9
Molecular Formula:
C6H4ClF
Molecular Mass:
130.55 g/mol
Names and Synonyms:
1-Chloro-3-Fluorobenzene
Benzene, 1-chloro-3-fluoro-
1-Chloro-3-fluorobenzene
1-Fluoro-3-chlorobenzene
3-Chlorofluorobenzene
m-Fluorochlorobenzene
m-Chlorofluorobenzene
3-Fluorochlorobenzene
3-Fluoro-1-chlorobenzene
m-Monofluoromonochlorobenzene
3-Chloro-1-fluorobenzene
NSC 10271
3-Fluorophenyl chloride
Identifiers:
SMILES:
Fc1cccc(Cl)c1
InChI:
InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Boiling Point
127.6 °C
CAS Common Chemistry
Melting Point
<-78 °C
CAS Common Chemistry
Density
1.22 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 | 130.55 g/mol | CAS Common Chemistry |
| 130.549 g/mol | RDKit | |
| 129.998556028 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.221 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 127.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VZHJIJZEOCBKRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-78 °C | CAS Common Chemistry |
| Name | 1-Chloro-3-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4791000000000007 | RDKit |
| Molar Refractivity | 31.409999999999997 | RDKit |
