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Molecule
3-Fluorobenzyl Chloride
CAS: 456-42-8 · C7H6ClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 456-42-8
- Molecular Formula
- C7H6ClF
- Molecular Mass
- 144.58 g/mol
Identifiers
CAS Registry Number
456-42-8
SMILES
Fc1cccc(CCl)c1
InChI Key
XBDXMDVEZLOGMC-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Names and Synonyms
- 3-Fluorobenzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-3-fluoro- Synonym
- Toluene, α-chloro-m-fluoro- Synonym
- 1-(Chloromethyl)-3-fluorobenzene Synonym
- m-Fluorobenzyl chloride Synonym
- 3-Fluorobenzyl chloride Synonym
- α-Chloro-3-fluorotoluene Synonym
- α-Chloro-m-fluorotoluene Synonym
- 3-Fluorophenylmethyl chloride Synonym
- NSC 60720 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.58 g/mol | CAS Common Chemistry |
| 144.57600000000002 g/mol | RDKit | |
| 144.576 g/mol | RDKit | |
| 144.573 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2135 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 67-68 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XBDXMDVEZLOGMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-36 °C | CAS Common Chemistry |
| Name | 3-Fluorobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5645000000000007 | RDKit |
| 2.5645 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 35.95700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 144.014206092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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Quick conversion
MW = 144.58 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClF.
