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Molecule
Acetic Acid, 2-Bromo-2-Fluoro-, Ethyl Ester
CAS: 401-55-8 · C4H6BrFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401-55-8
- Molecular Formula
- C4H6BrFO2
- Molecular Mass
- 184.99 g/mol
Identifiers
CAS Registry Number
401-55-8
SMILES
CCOC(=O)C(F)Br
InChI Key
ULNDTPIRBQGESN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
Names and Synonyms
- Acetic Acid, 2-Bromo-2-Fluoro-, Ethyl Ester Synonym
- Acetic acid, 2-bromo-2-fluoro-, ethyl ester Synonym
- Acetic acid, bromofluoro-, ethyl ester Synonym
- Ethyl bromofluoroacetate Synonym
- Bromofluoroacetic acid ethyl ester Synonym
- Ethyl 2-bromo-2-fluoroacetate Synonym
- 2-Bromo-2-fluoroacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.99 g/mol | CAS Common Chemistry |
| 184.992 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.565 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULNDTPIRBQGESN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-bromo-2-fluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.24 | RDKit |
| Molar Refractivity | 30.45599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 183.953519752 g/mol | RDKit |
| Boiling Point | 68 °C @ 34 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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.
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MW = 184.99 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
