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Molecule
Α-(2-Bromoethyl)-Α-Phenylbenzeneacetic Acid
CAS: 37742-98-6 · C16H15BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37742-98-6
- Molecular Formula
- C16H15BrO2
- Molecular Mass
- 319.20 g/mol
Identifiers
CAS Registry Number
37742-98-6
SMILES
O=C(O)C(CCBr)(c1ccccc1)c1ccccc1
InChI Key
GFIYIIRFIODLLU-UHFFFAOYSA-N
InChI
InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
Names and Synonyms
- Α-(2-Bromoethyl)-Α-Phenylbenzeneacetic Acid Synonym
- Benzeneacetic acid, α-(2-bromoethyl)-α-phenyl- Synonym
- α-(2-Bromoethyl)-α-phenylbenzeneacetic acid Synonym
- 4-Bromo-2,2-diphenylbutyric acid Synonym
- 4-Bromo-2,2-diphenylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.20 g/mol | CAS Common Chemistry |
| 319.19800000000004 g/mol | RDKit | |
| 319.198 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=GFIYIIRFIODLLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-(2-Bromoethyl)-α-phenylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.8423000000000025 | RDKit |
| 3.8423 | RDKit | |
| 3.73 | chempirical lib | |
| Molar Refractivity | 79.71080000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 318.02554182 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 319.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15BrO2.
