Back to Search
Molecule
4-Chlorophenylurea
CAS: 140-38-5 · C7H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 140-38-5
- Molecular Formula
- C7H7ClN2O
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
140-38-5
SMILES
N=C(O)Nc1ccc(Cl)cc1
InChI Key
RECCURWJDVZHIH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
Names and Synonyms
- 4-Chlorophenylurea Synonym
- Urea, N-(4-chlorophenyl)- Synonym
- Urea, (4-chlorophenyl)- Synonym
- Urea, (p-chlorophenyl)- Synonym
- N-(4-Chlorophenyl)urea Synonym
- (p-Chlorophenyl)urea Synonym
- 4-Chlorophenylurea Synonym
- p-CPU Synonym
- 3-(p-Chlorophenyl)urea Synonym
- 1-(4-Chlorophenyl)urea Synonym
- NSC 12971 Synonym
- NSC 400071 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.599 g/mol | RDKit | |
| 170.596 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)NC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RECCURWJDVZHIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | 4-Chlorophenylurea | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.24467 | RDKit |
| 2.2447 | RDKit | |
| Molar Refractivity | 45.430200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.024690524 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
Convert
Quick conversion
MW = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClN2O.
