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Molecule
3-Bromophenylacetic Acid
CAS: 1878-67-7 · C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1878-67-7
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
1878-67-7
SMILES
O=C(O)Cc1cccc(Br)c1
InChI Key
KYNNBXCGXUOREX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 3-Bromophenylacetic Acid Systematic Name
- Benzeneacetic acid, 3-bromo- Synonym
- Acetic acid, (m-bromophenyl)- Synonym
- 3-Bromobenzeneacetic acid Synonym
- 3-Bromophenylacetic acid Synonym
- (m-Bromophenyl)acetic acid Synonym
- 2-(3-Bromophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KYNNBXCGXUOREX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | 3-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 | 2.0762 | RDKit |
| 1.93 | chempirical lib | |
| Molar Refractivity | 45.481800000000014 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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.
