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Molecule
2-(4-Bromophenoxy)Acetic Acid
CAS: 1878-91-7 · C8H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1878-91-7
- Molecular Formula
- C8H7BrO3
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
1878-91-7
SMILES
O=C(O)COc1ccc(Br)cc1
InChI Key
SZEBGAQWWSUOHT-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Names and Synonyms
- 2-(4-Bromophenoxy)Acetic Acid Systematic Name
- Acetic acid, 2-(4-bromophenoxy)- Synonym
- Acetic acid, (p-bromophenoxy)- Synonym
- Acetic acid, (4-bromophenoxy)- Synonym
- 2-(4-Bromophenoxy)acetic acid Synonym
- (4-Bromophenoxy)acetic acid Synonym
- p-Bromophenoxyacetic acid Synonym
- NSC 65085 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SZEBGAQWWSUOHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9125 | RDKit |
| Molar Refractivity | 47.27280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 229.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO3.
