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Molecule
Α-Bromo-2-Chlorobenzeneacetic Acid
CAS: 29270-30-2 · C8H6BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29270-30-2
- Molecular Formula
- C8H6BrClO2
- Molecular Mass
- 249.49 g/mol
Identifiers
CAS Registry Number
29270-30-2
SMILES
O=C(O)C(Br)c1ccccc1Cl
InChI Key
XHAPROULWZYBGA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)
Names and Synonyms
- Α-Bromo-2-Chlorobenzeneacetic Acid Synonym
- Benzeneacetic acid, α-bromo-2-chloro- Synonym
- Acetic acid, bromo(o-chlorophenyl)- Synonym
- α-Bromo-2-chlorobenzeneacetic acid Synonym
- (2-Chlorophenyl)bromoacetic acid Synonym
- α-Bromo-(2-chlorophenyl)acetic acid Synonym
- 2-Bromo-2-(2-chlorophenyl)acetic acid Synonym
- α-Bromo-α-(2-chlorophenyl)acetic acid Synonym
- 2-Bromo-2-(2′-chlorophenyl) acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.49 g/mol | CAS Common Chemistry |
| 249.491 g/mol | RDKit | |
| 249.488 g/mol | chempirical lib | |
| 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 |
| 2.8606 | RDKit | |
| Molar Refractivity | 50.755800000000015 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.
