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Molecule
5-Bromo-4-Chloro-4,5,5-Trifluoropentanoic Acid
CAS: 232602-79-8 · C5H5BrClF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 232602-79-8
- Molecular Formula
- C5H5BrClF3O2
- Molecular Mass
- 269.44 g/mol
Identifiers
CAS Registry Number
232602-79-8
SMILES
O=C(O)CCC(F)(Cl)C(F)(F)Br
InChI Key
FLKLWPCROADJHL-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)
Names and Synonyms
- 5-Bromo-4-Chloro-4,5,5-Trifluoropentanoic Acid Systematic Name
- Pentanoic acid, 5-bromo-4-chloro-4,5,5-trifluoro- Synonym
- 5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.44 g/mol | CAS Common Chemistry |
| 269.44399999999996 g/mol | RDKit | |
| 269.444 g/mol | RDKit | |
| 269.441 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC(F)(Cl)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FLKLWPCROADJHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.743500000000001 | RDKit |
| 2.7435 | RDKit | |
| Molar Refractivity | 40.43580000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 267.91135384000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 269.44 g/mol. Edit any field — others recompute live.
