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Molecule
Α-Cyclopropyl-Α-Phenylbenzenemethanol
CAS: 5785-66-0 · C16H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5785-66-0
- Molecular Formula
- C16H16O
- Molecular Mass
- 224.30 g/mol
Identifiers
CAS Registry Number
5785-66-0
SMILES
OC(c1ccccc1)(c1ccccc1)C1CC1
InChI Key
MFKPHBJFWOOEDT-UHFFFAOYSA-N
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
Names and Synonyms
- Α-Cyclopropyl-Α-Phenylbenzenemethanol Common Name
- Benzenemethanol, α-cyclopropyl-α-phenyl- Synonym
- Methanol, cyclopropyldiphenyl- Synonym
- α-Cyclopropyl-α-phenylbenzenemethanol Synonym
- Cyclopropyldiphenylmethanol Synonym
- Cyclopropyldiphenylcarbinol Synonym
- NSC 78478 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.30299999999997 g/mol | RDKit | |
| 224.303 g/mol | RDKit | |
| 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 |
| 3.3325 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 68.60680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 224.120115132 g/mol | RDKit |
| Boiling Point | 150 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 224.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O.
