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171277-87-5 molecular structure
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3-amino-1-(2,6-difluorophenyl)urea

ChemBase ID: 40318
Molecular Formular: C7H7F2N3O
Molecular Mass: 187.1467864
Monoisotopic Mass: 187.0557183
SMILES and InChIs

SMILES:
c1(NC(=O)NN)c(F)cccc1F
Canonical SMILES:
NNC(=O)Nc1c(F)cccc1F
InChI:
InChI=1S/C7H7F2N3O/c8-4-2-1-3-5(9)6(4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKey:
ZLGBXPZEBAXBAD-UHFFFAOYSA-N

Cite this record

CBID:40318 http://www.chembase.cn/molecule-40318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,6-difluorophenyl)urea
IUPAC Traditional name
3-amino-1-(2,6-difluorophenyl)urea
Synonyms
N-(2,6-Difluorophenyl)-1-hydrazinecarboxamide
CAS Number
171277-87-5
MDL Number
MFCD03791164
PubChem SID
162045081
PubChem CID
2782993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.058069  H Acceptors
H Donor LogD (pH = 5.5) 0.86526334 
LogD (pH = 7.4) 0.86541957  Log P 0.86633885 
Molar Refractivity 44.5146 cm3 Polarizability 15.493234 Å3
Polar Surface Area 67.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 - 163 °C expand Show data source
161-163°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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