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Molecule
Benzeneacetic Acid, Α-Bromo-2-Chloro-, Methyl Ester
CAS: 85259-19-4 · C9H8BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85259-19-4
- Molecular Formula
- C9H8BrClO2
- Molecular Mass
- 263.52 g/mol
Identifiers
CAS Registry Number
85259-19-4
SMILES
COC(=O)C(Br)c1ccccc1Cl
InChI Key
HMBUCZUZRQQJQD-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
Names and Synonyms
- Benzeneacetic Acid, Α-Bromo-2-Chloro-, Methyl Ester Systematic Name
- Methyl α-bromo-α-(2-chlorophenyl)acetate Synonym
- Benzeneacetic acid, α-bromo-2-chloro-, methyl ester Synonym
- Methyl α-bromo-2-chlorobenzeneacetate Synonym
- Methyl α-bromo-2-chlorophenylacetate Synonym
- Methyl bromo(2-chlorophenyl)acetate Synonym
- Methyl 2-bromo-2-(2-chlorophenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.52 g/mol | CAS Common Chemistry |
| 263.51800000000003 g/mol | RDKit | |
| 263.518 g/mol | RDKit | |
| 263.515 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(Br)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMBUCZUZRQQJQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-bromo-2-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9490000000000016 | RDKit |
| 2.949 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 55.136000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 261.93961927600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 263.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8BrClO2.
