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Molecule
3-Bromo-4-Chloro-2,2,3,4,4-Pentafluorobutanoic Acid
CAS: 216393-99-6 · C4HBrClF5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 216393-99-6
- Molecular Formula
- C4HBrClF5O2
- Molecular Mass
- 291.40 g/mol
Identifiers
CAS Registry Number
216393-99-6
SMILES
O=C(O)C(F)(F)C(F)(Br)C(F)(F)Cl
InChI Key
IFQBWLXWJWDSTE-UHFFFAOYSA-N
InChI
InChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)
Names and Synonyms
- 3-Bromo-4-Chloro-2,2,3,4,4-Pentafluorobutanoic Acid Synonym
- Butanoic acid, 3-bromo-4-chloro-2,2,3,4,4-pentafluoro- Synonym
- 3-Bromo-4-chloro-2,2,3,4,4-pentafluorobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.40 g/mol | CAS Common Chemistry |
| 291.397 g/mol | RDKit | |
| 291.394 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(Br)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IFQBWLXWJWDSTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-chloro-2,2,3,4,4-pentafluorobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5986000000000002 | RDKit |
| 2.5986 | RDKit | |
| Molar Refractivity | 36.1488 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 289.87686015200006 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 = 291.40 g/mol. Edit any field — others recompute live.
