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4,4′-Bis(Methoxymethyl)-1,1′-Biphenyl
CAS: 3753-18-2 | C16H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3753-18-2
Molecular Formula:
C16H18O2
Molecular Mass:
242.32 g/mol
Names and Synonyms:
4,4′-Bis(Methoxymethyl)-1,1′-Biphenyl
1,1′-Biphenyl, 4,4′-bis(methoxymethyl)-
p,p′-Bitolyl, α,α′-dimethoxy-
4,4′-Bis(methoxymethyl)-1,1′-biphenyl
4,4′-Bis(methoxymethyl)biphenyl
1-(Methoxymethyl)-4-[4-(methoxymethyl)phenyl]benzene
Identifiers:
SMILES:
COCc1ccc(-c2ccc(COC)cc2)cc1
InChI:
InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3
Key Properties
Melting Point
46-49 °C
CAS Common Chemistry
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 | 242.32 g/mol | CAS Common Chemistry |
| 242.31799999999998 g/mol | RDKit | |
| 242.130679816 g/mol | RDKit | |
| Canonical SMILES | O(C)CC1=CC=C(C=C1)C=2C=CC(=CC2)COC | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O2/c1-17-11-13-3-7-15(8-4-13)16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MODAACUAXYPNJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-49 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(methoxymethyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.6464000000000025 | RDKit |
| Molar Refractivity | 73.30400000000004 | RDKit |
