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Molecule
Tert-Butyl 4-Bromomethylbiphenyl-2-Carboxylate
CAS: 114772-40-6 · C18H19BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114772-40-6
- Molecular Formula
- C18H19BrO2
- Molecular Mass
- 347.25 g/mol
Identifiers
CAS Registry Number
114772-40-6
SMILES
CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)cc1
InChI Key
YHXCWNQNVMAENQ-UHFFFAOYSA-N
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
Names and Synonyms
- Tert-Butyl 4-Bromomethylbiphenyl-2-Carboxylate Synonym
- [1,1′-Biphenyl]-2-carboxylic acid, 4′-(bromomethyl)-, 1,1-dimethylethyl ester Synonym
- 4′-(Bromomethyl)-2-(tert-butoxycarbonyl)biphenyl Synonym
- tert-Butyl 4′-(bromomethyl)biphenyl-2-carboxylate Synonym
- 4-(Bromomethyl)-2′-(tert-butoxycarbonyl)biphenyl Synonym
- 1,1-Dimethylethyl 4′-(bromomethyl)biphenyl-2-carboxylate Synonym
- tert-Butyl 4-(bromomethyl)biphenyl-2′-carboxylate Synonym
- 4′-(Bromomethyl)biphenyl-2-carboxylic acid tert-butyl ester Synonym
- 4′-(Bromomethyl)[1,1′-biphenyl]-2-carboxylic acid 1,1-dimethylethyl ester Synonym
- tert-Butyl 2-(4-bromomethylphenyl)benzoate Synonym
- 2′-(tert-Butoxylcarbonyl)biphenyl-4-ylmethyl bromide Synonym
- 4′-Bromomethyl[1,1′-biphenyl]-2-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 4-bromomethylbiphenyl-2-carboxylate Synonym
- 4′-Bromomethylbiphenyl-2-carboxylic Acid tert-Butyl Ester Synonym
- 2-(4-Bromomethylphenyl)benzoic acid tert-butyl ester Synonym
- 2-Boc-4′-(Bromomethyl)biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.25 g/mol | CAS Common Chemistry |
| 347.25199999999995 g/mol | RDKit | |
| 347.252 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 |
| 5.2038 | RDKit | |
| Molar Refractivity | 89.67750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 346.056841948 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.
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MW = 347.25 g/mol. Edit any field — others recompute live.
