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Molecule
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
Identifiers
CAS Registry Number
36330-85-5
SMILES
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
ZPAKPRAICRBAOD-UHFFFAOYSA-N
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)
Names and Synonyms
- Fenbufen Common Name
- [1,1′-Biphenyl]-4-butanoic acid, γ-oxo- Synonym
- Propionic acid, 3-(4-biphenylylcarbonyl)- Synonym
- γ-Oxo[1,1′-biphenyl]-4-butanoic acid Synonym
- 3-(4-Biphenylcarbonyl)propionic acid Synonym
- Fenbufen Synonym
- CL 82204 Synonym
- Cinopal Synonym
- Bufemid Synonym
- Napanol Synonym
- 3-(4-Phenylbenzoyl)propionic acid Synonym
- 4-(4-Phenylphenyl)-4-oxobutyric acid Synonym
- Lederfen Synonym
- Cinopol Synonym
- 4-(Biphenyl-4-yl)-4-oxobutanoic acid Synonym
- 3-[(Biphenyl-4-yl)carbonyl]propionic acid Synonym
- 4-(1,1′-Biphenyl-4-yl)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.28500000000003 g/mol | RDKit | |
| 254.285 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 |
| 3.4011 | RDKit | |
| Molar Refractivity | 73.07830000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 254.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 254.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O3.
