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Molecule
Centralite Ii
CAS: 611-92-7 · C15H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-92-7
- Molecular Formula
- C15H16N2O
- Molecular Mass
- 240.31 g/mol
Identifiers
CAS Registry Number
611-92-7
SMILES
CN(C(=O)N(C)c1ccccc1)c1ccccc1
InChI Key
ADCBKYIHQQCFHE-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
Names and Synonyms
- Centralite Ii Common Name
- Urea, N,N′-dimethyl-N,N′-diphenyl- Synonym
- Carbanilide, N,N′-dimethyl- Synonym
- Carbanilide, α,β-dimethyl- Synonym
- N,N′-Dimethyl-N,N′-diphenylurea Synonym
- Centralite II Synonym
- N,N′-Dimethylcarbanilide Synonym
- Methyl centralite Synonym
- 1,3-Dimethyl-1,3-diphenylurea Synonym
- Dimethylcarbanilide Synonym
- NSC 59781 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | Centralite II | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3 | CAS Common Chemistry |
| Molecular Mass | 240.31 g/mol | CAS Common Chemistry |
| 240.306 g/mol | RDKit | |
| Boiling Point | 350 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C=1C=CC=CC1)C)N(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI Key | InChIKey=ADCBKYIHQQCFHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 3.3792000000000018 | RDKit |
| 3.3792 | RDKit | |
| Molar Refractivity | 75.08600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 240.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 240.31 g/mol. Edit any field — others recompute live.
