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Molecule
2-Bromo-4-Chlorobenzeneacetic Acid
CAS: 52864-56-9 · C8H6BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52864-56-9
- Molecular Formula
- C8H6BrClO2
- Molecular Mass
- 249.49 g/mol
Identifiers
CAS Registry Number
52864-56-9
SMILES
O=C(O)Cc1ccc(Cl)cc1Br
InChI Key
BWAQWLHENYXBOQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
Names and Synonyms
- 2-Bromo-4-Chlorobenzeneacetic Acid Synonym
- Benzeneacetic acid, 2-bromo-4-chloro- Synonym
- 2-Bromo-4-chlorobenzeneacetic acid Synonym
- (2-Bromo-4-chlorophenyl)acetic acid Synonym
- 2-(2-Bromo-4-chlorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.49 g/mol | CAS Common Chemistry |
| 249.49099999999999 g/mol | RDKit | |
| 249.491 g/mol | RDKit | |
| 249.488 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=C(Cl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BWAQWLHENYXBOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-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 | 2.7296000000000014 | RDKit |
| 2.7296 | RDKit | |
| 2.49 | chempirical lib | |
| Molar Refractivity | 50.49180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 247.923969212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 249.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrClO2.
