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Molecule
2-Fluorotoluene
CAS: 95-52-3 · C7H7F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-52-3
- Molecular Formula
- C7H7F
- Molecular Mass
- 110.13 g/mol
Identifiers
CAS Registry Number
95-52-3
SMILES
Cc1ccccc1F
InChI Key
MMZYCBHLNZVROM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Names and Synonyms
- 2-Fluorotoluene Synonym
- Benzene, 1-fluoro-2-methyl- Synonym
- Toluene, o-fluoro- Synonym
- 1-Fluoro-2-methylbenzene Synonym
- o-Fluorotoluene Synonym
- 2-Fluorotoluene Synonym
- NSC 8859 Synonym
- Ortho-Fluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.13 g/mol | CAS Common Chemistry |
| 110.131 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0041 g/cm3 @ 13.2 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MMZYCBHLNZVROM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62 °C | CAS Common Chemistry |
| Name | 2-Fluorotoluene | 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 | 2.1341200000000002 | RDKit |
| 2.1341 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 31.136999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 110.053178444 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
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MW = 110.13 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7F.
