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Phenylurea
CAS: 64-10-8 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-10-8
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
Phenylurea
Urea, N-phenyl-
Urea, phenyl-
N-Phenylurea
Monophenylurea
Phenylcarbamide
Phenylurea
1-Phenylurea
Stabilisator VH
Stabilizer VH
VH
NSC 2781
Ethyl 5-nitro-1H-indole-3-carboxylate
PMSA 954
Identifiers:
SMILES:
N=C(O)Nc1ccccc1
InChI:
InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
147 °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 | 136.15 g/mol | CAS Common Chemistry |
| 136.15399999999997 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LUBJCRLGQSPQNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Phenylurea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.5912699999999997 | RDKit |
| Molar Refractivity | 40.420200000000015 | RDKit |
