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2327-02-8 molecular structure
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(3,4-dichlorophenyl)urea

ChemBase ID: 68494
Molecular Formular: C7H6Cl2N2O
Molecular Mass: 205.04134
Monoisotopic Mass: 203.98571818
SMILES and InChIs

SMILES:
N(C(=O)N)c1cc(c(cc1)Cl)Cl
Canonical SMILES:
NC(=O)Nc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey:
CYESCLHCWJKRKM-UHFFFAOYSA-N

Cite this record

CBID:68494 http://www.chembase.cn/molecule-68494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-dichlorophenyl)urea
IUPAC Traditional name
(3,4-dichlorophenyl)urea
Synonyms
1-(3,4-Dichlorophenyl)urea
CAS Number
2327-02-8
MDL Number
MFCD00025417
PubChem SID
162034225
PubChem CID
16854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.45363  H Acceptors
H Donor LogD (pH = 5.5) 2.0855 
LogD (pH = 7.4) 2.0854995  Log P 2.0855 
Molar Refractivity 49.2073 cm3 Polarizability 18.377668 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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