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723753-89-7 molecular structure
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4-fluoro-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 270997
Molecular Formular: C13H11F2N
Molecular Mass: 219.2299464
Monoisotopic Mass: 219.0859558
SMILES and InChIs

SMILES:
c1(CNc2ccc(F)cc2)c(F)cccc1
Canonical SMILES:
Fc1ccc(cc1)NCc1ccccc1F
InChI:
InChI=1S/C13H11F2N/c14-11-5-7-12(8-6-11)16-9-10-3-1-2-4-13(10)15/h1-8,16H,9H2
InChIKey:
RWWYOOOOZRDIMW-UHFFFAOYSA-N

Cite this record

CBID:270997 http://www.chembase.cn/molecule-270997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
4-fluoro-N-[(2-fluorophenyl)methyl]aniline
Synonyms
4-Fluoro-N-(2-fluorobenzyl)aniline
4-fluoro-N-[(2-fluorophenyl)methyl]aniline
CAS Number
723753-89-7
MDL Number
MFCD05881940
PubChem SID
164326907
PubChem CID
834600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 834600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.445213  LogD (pH = 7.4) 3.4557648 
Log P 3.455901  Molar Refractivity 61.2972 cm3
Polarizability 22.217518 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.677 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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