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Molecule
1-Chloro-3-Fluorobenzene
CAS: 625-98-9 · C6H4ClF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-98-9
- Molecular Formula
- C6H4ClF
- Molecular Mass
- 130.55 g/mol
Identifiers
CAS Registry Number
625-98-9
SMILES
Fc1cccc(Cl)c1
InChI Key
VZHJIJZEOCBKRA-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1-Chloro-3-Fluorobenzene Synonym
- Benzene, 1-chloro-3-fluoro- Synonym
- 1-Chloro-3-fluorobenzene Synonym
- 1-Fluoro-3-chlorobenzene Synonym
- 3-Chlorofluorobenzene Synonym
- m-Fluorochlorobenzene Synonym
- m-Chlorofluorobenzene Synonym
- 3-Fluorochlorobenzene Synonym
- 3-Fluoro-1-chlorobenzene Synonym
- m-Monofluoromonochlorobenzene Synonym
- 3-Chloro-1-fluorobenzene Synonym
- NSC 10271 Synonym
- 3-Fluorophenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.55 g/mol | CAS Common Chemistry |
| 130.549 g/mol | RDKit | |
| 130.546 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.221 g/cm3 @ 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 |
| 2.4791 | RDKit | |
| Molar Refractivity | 31.409999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.998556028 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 = 130.55 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClF.
