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Benzoylacetic Acid
CAS: 614-20-0 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-20-0
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
Benzoylacetic Acid
Benzenepropanoic acid, β-oxo-
Acetic acid, benzoyl-
β-Oxobenzenepropanoic acid
Hydrocinnamic acid, β-oxo-
Benzoylacetic acid
NSC 97769
3-Oxo-3-phenylpropanoic acid
3-Oxo-3-phenylpropionic acid
Identifiers:
SMILES:
O=C(O)CC(=O)c1ccccc1
InChI:
InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Key Properties
Melting Point
102 °C
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 | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HXUIDZOMTRMIOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Benzoylacetic 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 | 54.37 Ų | RDKit |
| LogP | 1.344 | RDKit |
| Molar Refractivity | 43.02530000000002 | RDKit |
