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Molecule
1-(Bromomethyl)-3-Chloro-5-Fluorobenzene
CAS: 493024-39-8 · C7H5BrClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 493024-39-8
- Molecular Formula
- C7H5BrClF
- Molecular Mass
- 223.47 g/mol
Identifiers
CAS Registry Number
493024-39-8
SMILES
Fc1cc(Cl)cc(CBr)c1
InChI Key
PKSAHOPFPPAUOD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrClF/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2
Names and Synonyms
- 1-(Bromomethyl)-3-Chloro-5-Fluorobenzene Systematic Name
- Benzene, 1-(bromomethyl)-3-chloro-5-fluoro- Synonym
- 1-(Bromomethyl)-3-chloro-5-fluorobenzene Synonym
- 3-Chloro-5-fluorobenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.47 g/mol | CAS Common Chemistry |
| 223.47199999999998 g/mol | RDKit | |
| 223.472 g/mol | RDKit | |
| 223.469 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Cl)C=C(C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClF/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PKSAHOPFPPAUOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Bromomethyl)-3-chloro-5-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.3740000000000006 | RDKit |
| 3.374 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 44.04100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 221.92471816 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 = 223.47 g/mol. Edit any field — others recompute live.
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