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Molecule
Methyl 4′-(Bromomethyl)Biphenyl-2-Carboxylate
CAS: 114772-38-2 · C15H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114772-38-2
- Molecular Formula
- C15H13BrO2
- Molecular Mass
- 305.17 g/mol
Identifiers
CAS Registry Number
114772-38-2
SMILES
COC(=O)c1ccccc1-c1ccc(CBr)cc1
InChI Key
RMXGTMRDXKUUDJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3
Names and Synonyms
- Methyl 4′-(Bromomethyl)Biphenyl-2-Carboxylate Synonym
- [1,1′-Biphenyl]-2-carboxylic acid, 4′-(bromomethyl)-, methyl ester Synonym
- Methyl 4′-(bromomethyl)-1,1′-biphenyl-2-carboxylate Synonym
- Methyl 4′-(bromomethyl)biphenyl-2-carboxylate Synonym
- 4-(2′-Carbomethoxyphenyl)benzyl bromide Synonym
- Methyl 2-(4′-bromomethylphenyl)benzoate Synonym
- 2′-(Methoxycarbonyl)biphenyl-4-ylmethyl bromide Synonym
- Methyl 2-[4-(bromomethyl)phenyl]benzoate Synonym
- 4′-(Bromomethyl)biphenyl-2-carboxylic acid methyl ester Synonym
- 2-(4-Bromomethylphenyl)benzoic acid methyl ester Synonym
- 4′-Bromomethyl-1,1′-biphenyl-2-carboxylic acid methyl ester Synonym
- 4-Bromomethylbiphenyl-2′-carboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.17 g/mol | CAS Common Chemistry |
| 305.17099999999994 g/mol | RDKit | |
| 305.171 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1C=2C=CC(=CC2)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMXGTMRDXKUUDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Methyl 4′-(bromomethyl)biphenyl-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.035100000000003 | RDKit |
| 4.0351 | RDKit | |
| Molar Refractivity | 75.84850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 304.009891756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 305.17 g/mol. Edit any field — others recompute live.
