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Α-(2-Bromoethyl)-Α-Phenylbenzeneacetic Acid
CAS: 37742-98-6 | C16H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37742-98-6
Molecular Formula:
C16H15BrO2
Molecular Mass:
319.20 g/mol
Names and Synonyms:
Α-(2-Bromoethyl)-Α-Phenylbenzeneacetic Acid
Benzeneacetic acid, α-(2-bromoethyl)-α-phenyl-
α-(2-Bromoethyl)-α-phenylbenzeneacetic acid
4-Bromo-2,2-diphenylbutyric acid
4-Bromo-2,2-diphenylbutanoic acid
Identifiers:
SMILES:
O=C(O)C(CCBr)(c1ccccc1)c1ccccc1
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)
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 | 319.20 g/mol | CAS Common Chemistry |
| 319.19800000000004 g/mol | RDKit | |
| 318.02554182 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 |
| Molar Refractivity | 79.71080000000005 | RDKit |
