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66063-05-6 molecular structure
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1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea

ChemBase ID: 157048
Molecular Formular: C19H21ClN2O
Molecular Mass: 328.83584
Monoisotopic Mass: 328.13424098
SMILES and InChIs

SMILES:
c1ccc(cc1)NC(=O)N(Cc1ccc(cc1)Cl)C1CCCC1
Canonical SMILES:
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)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)
InChIKey:
OGYFATSSENRIKG-UHFFFAOYSA-N

Cite this record

CBID:157048 http://www.chembase.cn/molecule-157048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
IUPAC Traditional name
1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
Synonyms
Pencycuron
戊菌隆
CAS Number
66063-05-6
EC Number
266-096-3
MDL Number
MFCD00078724
Beilstein Number
2154416
PubChem SID
162251185
24862278
PubChem CID
91692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31118 external link Add to cart Please log in.
Data Source Data ID
PubChem 91692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.368597  H Acceptors
H Donor LogD (pH = 5.5) 5.0079823 
LogD (pH = 7.4) 5.007982  Log P 5.0079823 
Molar Refractivity 95.2217 cm3 Polarizability 36.27348 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C19H21ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31118 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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