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1566-42-3 molecular structure
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(4-methoxyphenyl)urea

ChemBase ID: 109758
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
COc1ccc(NC(=O)N)cc1
Canonical SMILES:
COc1ccc(cc1)NC(=O)N
InChI:
InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKey:
PGUKYDVWVXRPKK-UHFFFAOYSA-N

Cite this record

CBID:109758 http://www.chembase.cn/molecule-109758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxyphenyl)urea
IUPAC Traditional name
urea, (4-methoxyphenyl)-
Synonyms
o-METHOXYPHENYLUREA
1-(4-methoxyphenyl)urea
4-Methoxyphenylurea
4-甲氧基苯脲
CAS Number
1566-42-3
EC Number
216-368-2
MDL Number
MFCD00014789
Beilstein Number
2803938
PubChem SID
162095354
PubChem CID
74066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.443071  H Acceptors
H Donor LogD (pH = 5.5) 0.7197394 
LogD (pH = 7.4) 0.7197394  Log P 0.7197394 
Molar Refractivity 46.0609 cm3 Polarizability 17.033932 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-168°C expand Show data source
RTECS
YT6451200 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
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Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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