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Fenbufen
CAS: 36330-85-5 | C16H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36330-85-5
Molecular Formula:
C16H14O3
Molecular Mass:
254.28 g/mol
Names and Synonyms:
Fenbufen
[1,1′-Biphenyl]-4-butanoic acid, γ-oxo-
Propionic acid, 3-(4-biphenylylcarbonyl)-
γ-Oxo[1,1′-biphenyl]-4-butanoic acid
3-(4-Biphenylcarbonyl)propionic acid
Fenbufen
CL 82204
Cinopal
Bufemid
Napanol
3-(4-Phenylbenzoyl)propionic acid
4-(4-Phenylphenyl)-4-oxobutyric acid
Lederfen
Cinopol
4-(Biphenyl-4-yl)-4-oxobutanoic acid
3-[(Biphenyl-4-yl)carbonyl]propionic acid
4-(1,1′-Biphenyl-4-yl)-4-oxobutanoic acid
Identifiers:
SMILES:
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
Key Properties
Melting Point
186 °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 | 254.28 g/mol | CAS Common Chemistry |
| 254.28500000000003 g/mol | RDKit | |
| 254.094294308 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPAKPRAICRBAOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Fenbufen | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.4011000000000022 | RDKit |
| Molar Refractivity | 73.07830000000004 | RDKit |
