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Pencycuron
CAS: 66063-05-6 | C19H21ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66063-05-6
Molecular Formula:
C19H21ClN2O
Molecular Mass:
328.84 g/mol
Names and Synonyms:
Pencycuron
Urea, N-[(4-chlorophenyl)methyl]-N-cyclopentyl-N′-phenyl-
N-[(4-Chlorophenyl)methyl]-N-cyclopentyl-N′-phenylurea
Pencycuron
NTN 19701
Monceren
Monceraen 250SC
Identifiers:
SMILES:
OC(=Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1
InChI:
InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
Key Properties
Melting Point
130 °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 | 328.84 g/mol | CAS Common Chemistry |
| 328.84300000000013 g/mol | RDKit | |
| 328.13424097200004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pencycuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)N(CC2=CC=C(Cl)C=C2)C3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=OGYFATSSENRIKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Pencycuron | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.830000000000005 Ų | RDKit |
| LogP | 5.330300000000004 | RDKit |
| Molar Refractivity | 95.41680000000007 | RDKit |
