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Α-Bromo-2-Chlorobenzeneacetic Acid
CAS: 141109-25-3 | C8H6BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141109-25-3
Molecular Formula:
C8H6BrClO2
Molecular Mass:
249.49 g/mol
Names and Synonyms:
Α-Bromo-2-Chlorobenzeneacetic Acid
Benzeneacetic acid, α-bromo-2-chloro-
Acetic acid, bromo(o-chlorophenyl)-
α-Bromo-2-chlorobenzeneacetic acid
(2-Chlorophenyl)bromoacetic acid
α-Bromo-(2-chlorophenyl)acetic acid
2-Bromo-2-(2-chlorophenyl)acetic acid
α-Bromo-α-(2-chlorophenyl)acetic acid
2-Bromo-2-(2′-chlorophenyl) acetic acid
Identifiers:
SMILES:
O=C(O)C(Br)c1ccccc1Cl
InChI:
InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)
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 | 249.49 g/mol | CAS Common Chemistry |
| 249.491 g/mol | RDKit | |
| 247.923969212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XHAPROULWZYBGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Bromo-2-chlorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8606000000000007 | RDKit |
| Molar Refractivity | 50.755800000000015 | RDKit |
