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Molecule
Bromophenylacetic Acid
CAS: 4870-65-9 · C8H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4870-65-9
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
4870-65-9
SMILES
O=C(O)C(Br)c1ccccc1
InChI Key
WAKFRZBXTKUFIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
Names and Synonyms
- Bromophenylacetic Acid Synonym
- Benzeneacetic acid, α-bromo- Synonym
- Acetic acid, bromophenyl- Synonym
- α-Bromobenzeneacetic acid Synonym
- Bromophenylacetic acid Synonym
- α-Bromophenylacetic acid Synonym
- 2-Bromo-2-phenylacetic acid Synonym
- α-Bromo-α-phenylacetic acid Synonym
- (±)-α-Bromobenzeneacetic acid Synonym
- DL-α-Bromophenylacetic acid Synonym
- (±)-α-Bromophenylacetic acid Synonym
- NSC 59241 Synonym
- (RS)-2-Bromo-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.04600000000002 g/mol | RDKit | |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WAKFRZBXTKUFIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | Bromophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2072000000000003 | RDKit |
| 2.2072 | RDKit | |
| Molar Refractivity | 45.74580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.962941564 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
