Back to Search
Α-Cyclopropyl-Α-Phenylbenzenemethanol
CAS: 5785-66-0 | C16H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5785-66-0
Molecular Formula:
C16H16O
Molecular Mass:
224.30 g/mol
Names and Synonyms:
Α-Cyclopropyl-Α-Phenylbenzenemethanol
Benzenemethanol, α-cyclopropyl-α-phenyl-
Methanol, cyclopropyldiphenyl-
α-Cyclopropyl-α-phenylbenzenemethanol
Cyclopropyldiphenylmethanol
Cyclopropyldiphenylcarbinol
NSC 78478
Identifiers:
SMILES:
OC(c1ccccc1)(c1ccccc1)C1CC1
InChI:
InChI=1S/C16H16O/c17-16(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
Key Properties
Boiling Point
150 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
82-83 °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 | 224.30 g/mol | CAS Common Chemistry |
| 224.30299999999997 g/mol | RDKit | |
| 224.120115132 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O/c17-16(15-11-12-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MFKPHBJFWOOEDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | α-Cyclopropyl-α-phenylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.3325000000000022 | RDKit |
| Molar Refractivity | 68.60680000000004 | RDKit |
