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Molecule
Benzylurea
CAS: 538-32-9 · C8H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-32-9
- Molecular Formula
- C8H10N2O
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
538-32-9
SMILES
N=C(O)NCc1ccccc1
InChI Key
RJNJWHFSKNJCTB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
Names and Synonyms
- Benzylurea Synonym
- Urea, N-(phenylmethyl)- Synonym
- Urea, benzyl- Synonym
- Urea, (phenylmethyl)- Synonym
- N-(Phenylmethyl)urea Synonym
- Benzylcarbamide Synonym
- Benzylurea Synonym
- 1-Benzylurea Synonym
- N-Benzylurea Synonym
- NSC 109103 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.18099999999998 g/mol | RDKit | |
| 150.181 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RJNJWHFSKNJCTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | Benzylurea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.2689700000000002 | RDKit |
| 1.269 | RDKit | |
| Molar Refractivity | 43.637200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O.
