Home > Compound List > Compound details
10540-45-1 molecular structure
click picture or here to close

3-(4-fluorophenyl)aniline

ChemBase ID: 30569
Molecular Formular: C12H10FN
Molecular Mass: 187.2129032
Monoisotopic Mass: 187.07972755
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)F)cc(N)ccc1
Canonical SMILES:
Fc1ccc(cc1)c1cccc(c1)N
InChI:
InChI=1S/C12H10FN/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H,14H2
InChIKey:
ILWUJLSKEHCTSA-UHFFFAOYSA-N

Cite this record

CBID:30569 http://www.chembase.cn/molecule-30569.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)aniline
IUPAC Traditional name
3-(4-fluorophenyl)aniline
Synonyms
4'-Fluoro-[1,1'-biphenyl]-3-amine
(4'-fluorobiphenyl-3-yl)amine
4'-Fluoro-biphenyl-3-ylamine
CAS Number
10540-45-1
MDL Number
MFCD03424674
PubChem SID
160993876
PubChem CID
2782680

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9201548  LogD (pH = 7.4) 2.9340668 
Log P 2.9342473  Molar Refractivity 56.111 cm3
Polarizability 22.095129 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
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