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4-Bromo-Γ-Oxobenzenebutanoic Acid
CAS: 6340-79-0 | C10H9BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6340-79-0
Molecular Formula:
C10H9BrO3
Molecular Mass:
257.08 g/mol
Names and Synonyms:
4-Bromo-Γ-Oxobenzenebutanoic Acid
Benzenebutanoic acid, 4-bromo-γ-oxo-
Propionic acid, 3-(p-bromobenzoyl)-
4-Bromo-γ-oxobenzenebutanoic acid
3-(p-Bromobenzoyl)propionic acid
p-Bromobenzoylpropionic acid
3-(4-Bromobenzoyl)propanoic acid
β-(4-Bromobenzoyl)propionic acid
3-(4-Bromobenzoyl)propionic acid
β-(4-Bromophenyl)propionic acid
NSC 51068
4-(4-Bromophenyl)-4-oxobutyric acid
4-(4-Bromophenyl)-4-oxobutanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)c1ccc(Br)cc1
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)
Key Properties
Boiling Point
147-150 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
140 °C @ Solvent: Chloroform, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.08 g/mol | CAS Common Chemistry |
| 257.08299999999997 g/mol | RDKit | |
| 255.973506248 g/mol | RDKit | |
| Boiling Point | 147-150 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.34230000000002 | RDKit |
