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Tert-Butyl 4-Bromomethylbiphenyl-2-Carboxylate
CAS: 114772-40-6 | C18H19BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114772-40-6
Molecular Formula:
C18H19BrO2
Molecular Mass:
347.25 g/mol
Names and Synonyms:
Tert-Butyl 4-Bromomethylbiphenyl-2-Carboxylate
[1,1′-Biphenyl]-2-carboxylic acid, 4′-(bromomethyl)-, 1,1-dimethylethyl ester
4′-(Bromomethyl)-2-(tert-butoxycarbonyl)biphenyl
tert-Butyl 4′-(bromomethyl)biphenyl-2-carboxylate
4-(Bromomethyl)-2′-(tert-butoxycarbonyl)biphenyl
1,1-Dimethylethyl 4′-(bromomethyl)biphenyl-2-carboxylate
tert-Butyl 4-(bromomethyl)biphenyl-2′-carboxylate
4′-(Bromomethyl)biphenyl-2-carboxylic acid tert-butyl ester
4′-(Bromomethyl)[1,1′-biphenyl]-2-carboxylic acid 1,1-dimethylethyl ester
tert-Butyl 2-(4-bromomethylphenyl)benzoate
2′-(tert-Butoxylcarbonyl)biphenyl-4-ylmethyl bromide
4′-Bromomethyl[1,1′-biphenyl]-2-carboxylic acid tert-butyl ester
tert-Butyl 4-bromomethylbiphenyl-2-carboxylate
4′-Bromomethylbiphenyl-2-carboxylic Acid tert-Butyl Ester
2-(4-Bromomethylphenyl)benzoic acid tert-butyl ester
2-Boc-4′-(Bromomethyl)biphenyl
Identifiers:
SMILES:
CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1
InChI:
InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
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 |
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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 | 347.25 g/mol | CAS Common Chemistry |
| 347.25199999999995 g/mol | RDKit | |
| 346.056841948 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C=1C=CC=CC1C=2C=CC(=CC2)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHXCWNQNVMAENQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 4-bromomethylbiphenyl-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.203800000000005 | RDKit |
| Molar Refractivity | 89.67750000000004 | RDKit |
