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Molecule
1,3-Dibromo-5-(Trifluoromethyl)Benzene
CAS: 401-84-3 · C7H3Br2F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401-84-3
- Molecular Formula
- C7H3Br2F3
- Molecular Mass
- 303.90 g/mol
Identifiers
CAS Registry Number
401-84-3
SMILES
FC(F)(F)c1cc(Br)cc(Br)c1
InChI Key
OFNXSUANJLHGQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
Names and Synonyms
- 1,3-Dibromo-5-(Trifluoromethyl)Benzene Synonym
- Benzene, 1,3-dibromo-5-(trifluoromethyl)- Synonym
- Toluene, 3,5-dibromo-α,α,α-trifluoro- Synonym
- 1,3-Dibromo-5-(trifluoromethyl)benzene Synonym
- 3,5-Dibromobenzotrifluoride Synonym
- 3,5-Dibromo-1-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.90 g/mol | CAS Common Chemistry |
| 303.903 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Br2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OFNXSUANJLHGQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.4-48.0 °C | CAS Common Chemistry |
| Name | 1,3-Dibromo-5-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.2304 | RDKit |
| 4.04 | chempirical lib | |
| Molar Refractivity | 46.84400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 301.85535895600003 g/mol | RDKit |
| Boiling Point | 117-118 °C @ 38 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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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MW = 303.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Br2F3.
