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Benzeneacetic Acid, Α-Bromo-2-Chloro-, Methyl Ester
CAS: 85259-19-4 | C9H8BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85259-19-4
Molecular Formula:
C9H8BrClO2
Molecular Mass:
263.52 g/mol
Names and Synonyms:
Benzeneacetic Acid, Α-Bromo-2-Chloro-, Methyl Ester
Benzeneacetic acid, α-bromo-2-chloro-, methyl ester
Methyl α-bromo-2-chlorobenzeneacetate
Methyl α-bromo-2-chlorophenylacetate
Methyl bromo(2-chlorophenyl)acetate
Methyl α-bromo-α-(2-chlorophenyl)acetate
Methyl 2-bromo-2-(2-chlorophenyl)acetate
Identifiers:
SMILES:
COC(=O)C(Br)c1ccccc1Cl
InChI:
InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.52 g/mol | CAS Common Chemistry |
| 263.51800000000003 g/mol | RDKit | |
| 261.93961927600003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.136000000000024 | RDKit |
