Home > Compound List > Compound details
1019518-40-1 molecular structure
click picture or here to close

3-fluoro-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 299247
Molecular Formular: C13H11F2N
Molecular Mass: 219.2299464
Monoisotopic Mass: 219.0859558
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNc1cccc(c1)F)F
Canonical SMILES:
Fc1cccc(c1)NCc1ccccc1F
InChI:
InChI=1S/C13H11F2N/c14-11-5-3-6-12(8-11)16-9-10-4-1-2-7-13(10)15/h1-8,16H,9H2
InChIKey:
RSYJMOXVIUSFDV-UHFFFAOYSA-N

Cite this record

CBID:299247 http://www.chembase.cn/molecule-299247.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
3-fluoro-N-[(2-fluorophenyl)methyl]aniline
Synonyms
3-Fluoro-N-(2-fluorobenzyl)aniline
CAS Number
1019518-40-1
PubChem SID
180684778
PubChem CID
28455957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H56251 external link Add to cart Please log in.
Data Source Data ID
PubChem 28455957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.657946  H Acceptors
H Donor LogD (pH = 5.5) 3.454465 
LogD (pH = 7.4) 3.4558828  Log P 3.455901 
Molar Refractivity 61.2972 cm3 Polarizability 22.217674 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle