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1,3-Difluorobenzene
CAS: 372-18-9 | C6H4F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-18-9
Molecular Formula:
C6H4F2
Molecular Weight:
114.094 g/mol
Names and Synonyms:
1,3-Difluorobenzene
1,3-Bisfluorobenzene
1,3-Difluorobenzene
NSC 10285
m-Difluorobenzene
2,4-Difluorobenzene
Benzene, m-difluoro-
Benzene, 1,3-difluoro-
Identifiers:
SMILES:
Fc1cccc(F)c1
InChI:
InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 114.094 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 114.028106568 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.9648 | RDKit |
molecular_mass | 114.09 g/mol | Legacy Database |
density | 1.17 g/cm³ | Legacy Database |
cas-boiling-point | 82.6 °C None | Legacy Database |
cas-canonical-smile | FC1=CC=CC(F)=C1 None | Legacy Database |
cas-density | 1.1651 g/cm3 @ Temp: 15.5 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H None | Legacy Database |
cas-inchi-key | InChIKey=UEMGWPRHOOEKTA-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -69 °C None | Legacy Database |
cas-name | 1,3-Difluorobenzene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 26.357999999999997 | RDKit |