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76523-24-5 molecular structure
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[(4-fluorophenyl)methyl]urea

ChemBase ID: 42118
Molecular Formular: C8H9FN2O
Molecular Mass: 168.1682632
Monoisotopic Mass: 168.06989114
SMILES and InChIs

SMILES:
C(=O)(NCc1ccc(F)cc1)N
Canonical SMILES:
NC(=O)NCc1ccc(cc1)F
InChI:
InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
InChIKey:
ISIFPVOJHJASJW-UHFFFAOYSA-N

Cite this record

CBID:42118 http://www.chembase.cn/molecule-42118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-fluorophenyl)methyl]urea
IUPAC Traditional name
(4-fluorophenyl)methylurea
Synonyms
N-(4-Fluorobenzyl)urea
4-Fluorobenzylurea
4-Fluorobenzyl urea 97%
4-氟苄脲
CAS Number
76523-24-5
MDL Number
MFCD00085086
PubChem SID
162046881
PubChem CID
2737289

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.029973  H Acceptors
H Donor LogD (pH = 5.5) 0.7270172 
LogD (pH = 7.4) 0.7270172  Log P 0.7270173 
Molar Refractivity 42.8683 cm3 Polarizability 16.06452 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-175°C expand Show data source
172-175°C expand Show data source
185 - 187 °C expand Show data source
185-187°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
expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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