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Molecule
1,3-Diphenylurea
CAS: 102-07-8 · C13H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-07-8
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
102-07-8
SMILES
OC(=Nc1ccccc1)Nc1ccccc1
InChI Key
GWEHVDNNLFDJLR-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
Names and Synonyms
- 1,3-Diphenylurea Synonym
- Urea, N,N′-diphenyl- Synonym
- Carbanilide Synonym
- N,N′-Diphenylurea Synonym
- s-Diphenylurea Synonym
- sym-Diphenylurea Synonym
- 1,3-Diphenylurea Synonym
- N-Phenyl-N′-phenylurea Synonym
- 1,3-Diphenylcarbamide Synonym
- DPU Synonym
- AD 30 Synonym
- NSC 227401 Synonym
- NSC 8485 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.25199999999998 g/mol | RDKit | |
| 212.252 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.239 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diphenylurea | CAS Common Chemistry |
| Boiling Point | 262 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GWEHVDNNLFDJLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | N,N′-Diphenylurea | CAS Common Chemistry |
| 1,3-Diphenylurea | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 3.3442000000000016 | RDKit |
| 3.3442 | RDKit | |
| Molar Refractivity | 66.23050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.094963004 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 |
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200 ppm
180
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20
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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 = 212.25 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
