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13908-32-2 molecular structure
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3-(2-chloroethyl)-1-(4-fluorophenyl)urea

ChemBase ID: 41722
Molecular Formular: C9H10ClFN2O
Molecular Mass: 216.6399032
Monoisotopic Mass: 216.04656885
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(F)cc1)NCCCl
Canonical SMILES:
ClCCNC(=O)Nc1ccc(cc1)F
InChI:
InChI=1S/C9H10ClFN2O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H2,12,13,14)
InChIKey:
NQVQWNNGRKPRIW-UHFFFAOYSA-N

Cite this record

CBID:41722 http://www.chembase.cn/molecule-41722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloroethyl)-1-(4-fluorophenyl)urea
IUPAC Traditional name
3-(2-chloroethyl)-1-(4-fluorophenyl)urea
Synonyms
N-(2-Chloroethyl)-N'-(4-fluorophenyl)urea
CAS Number
13908-32-2
MDL Number
MFCD03787786
PubChem SID
162046485
PubChem CID
256326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 256326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.884441  H Acceptors
H Donor LogD (pH = 5.5) 1.9082785 
LogD (pH = 7.4) 1.9082783  Log P 1.9082785 
Molar Refractivity 54.0541 cm3 Polarizability 19.778418 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132 °C expand Show data source
132°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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