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Molecule
1-Bromo-3-(Bromomethyl)-2-Fluorobenzene
CAS: 149947-16-0 · C7H5Br2F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149947-16-0
- Molecular Formula
- C7H5Br2F
- Molecular Mass
- 267.92 g/mol
Identifiers
CAS Registry Number
149947-16-0
SMILES
Fc1c(Br)cccc1CBr
InChI Key
MGVHFTWDCYIBDO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br2F/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
Names and Synonyms
- 1-Bromo-3-(Bromomethyl)-2-Fluorobenzene Systematic Name
- Benzene, 1-bromo-3-(bromomethyl)-2-fluoro- Synonym
- 1-Bromo-3-(bromomethyl)-2-fluorobenzene Synonym
- 1-Bromo-3-bromomethyl-2-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.92 g/mol | CAS Common Chemistry |
| 267.923 g/mol | RDKit | |
| Canonical SMILES | FC=1C(Br)=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br2F/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MGVHFTWDCYIBDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-(bromomethyl)-2-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 | 3.4831000000000003 | RDKit |
| 3.4831 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 46.731000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 265.87420258000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 267.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Br2F.
