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Molecule
4-Bromo-Γ-Oxobenzenebutanoic Acid
CAS: 6340-79-0 · C10H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6340-79-0
- Molecular Formula
- C10H9BrO3
- Molecular Mass
- 257.08 g/mol
Identifiers
CAS Registry Number
6340-79-0
SMILES
O=C(O)CCC(=O)c1ccc(Br)cc1
InChI Key
ZODFRCZNTXLDDW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
Names and Synonyms
- 4-Bromo-Γ-Oxobenzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, 4-bromo-γ-oxo- Synonym
- Propionic acid, 3-(p-bromobenzoyl)- Synonym
- 4-Bromo-γ-oxobenzenebutanoic acid Synonym
- 3-(p-Bromobenzoyl)propionic acid Synonym
- p-Bromobenzoylpropionic acid Synonym
- 3-(4-Bromobenzoyl)propanoic acid Synonym
- β-(4-Bromobenzoyl)propionic acid Synonym
- 3-(4-Bromobenzoyl)propionic acid Synonym
- β-(4-Bromophenyl)propionic acid Synonym
- NSC 51068 Synonym
- 4-(4-Bromophenyl)-4-oxobutyric acid Synonym
- 4-(4-Bromophenyl)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.08 g/mol | CAS Common Chemistry |
| 257.08299999999997 g/mol | RDKit | |
| 257.083 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZODFRCZNTXLDDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Chloroform, Ligroine | CAS Common Chemistry |
| Name | 4-Bromo-γ-oxobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.496600000000001 | RDKit |
| 2.4966 | RDKit | |
| Molar Refractivity | 55.34230000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 255.973506248 g/mol | RDKit |
| Boiling Point | 147-150 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 257.08 g/mol. Edit any field — others recompute live.
