Back to Search
Molecule
Fluorobenzene
CAS: 462-06-6 · C6H5F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 462-06-6
- Molecular Formula
- C6H5F
- Molecular Mass
- 96.10 g/mol
Identifiers
CAS Registry Number
462-06-6
SMILES
Fc1ccccc1
InChI Key
PYLWMHQQBFSUBP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Fluorobenzene Common Name
- Benzene, fluoro- Synonym
- Fluorobenzene Synonym
- Phenyl fluoride Synonym
- Monofluorobenzene Synonym
- NSC 68416 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.10 g/mol | CAS Common Chemistry |
| 96.10399999999998 g/mol | RDKit | |
| 96.104 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.04653 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluorobenzene | CAS Common Chemistry |
| Boiling Point | 84.7 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=PYLWMHQQBFSUBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42.2 °C | CAS Common Chemistry |
| Name | Fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.8256999999999999 | RDKit |
| 1.8257 | RDKit | |
| Molar Refractivity | 26.399999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.03752838 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 96.10 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
