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4-Isopropylbiphenyl
CAS: 7116-95-2 | C15H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7116-95-2
Molecular Formula:
C15H16
Molecular Mass:
196.29 g/mol
Names and Synonyms:
4-Isopropylbiphenyl
1,1′-Biphenyl, 4-(1-methylethyl)-
Biphenyl, 4-isopropyl-
4-(1-Methylethyl)-1,1′-biphenyl
p-Isopropylbiphenyl
4-Isopropylbiphenyl
4-Isopropyl-1,1′-biphenyl
4-Isopropyldiphenyl
Identifiers:
SMILES:
CC(C)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C15H16/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3
Key Properties
Boiling Point
125-126 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
92 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 196.29 g/mol | CAS Common Chemistry |
| 196.293 g/mol | RDKit | |
| 196.125200512 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9651 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-126 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWSHGRJUSUJPQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 4-Isopropylbiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.477000000000004 | RDKit |
| Molar Refractivity | 65.96700000000004 | RDKit |
