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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
Names and Synonyms:
1,3-Diphenylurea
Urea, N,N′-diphenyl-
Carbanilide
N,N′-Diphenylurea
s-Diphenylurea
sym-Diphenylurea
1,3-Diphenylurea
N-Phenyl-N′-phenylurea
1,3-Diphenylcarbamide
DPU
AD 30
NSC 227401
NSC 8485
Identifiers:
SMILES:
OC(=Nc1ccccc1)Nc1ccccc1
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)
Key Properties
Boiling Point
262 °C
CAS Common Chemistry
Melting Point
238 °C
CAS Common Chemistry
Density
1.24 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 | 212.25 g/mol | CAS Common Chemistry |
| 212.25199999999998 g/mol | RDKit | |
| 212.094963004 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 |
| LogP | 3.3442000000000016 | RDKit |
| Molar Refractivity | 66.23050000000002 | RDKit |
