Home > Compound List > Compound details
81329-31-9 molecular structure
click picture or here to close

1-(4-fluorophenyl)-1H-pyrrole

ChemBase ID: 52447
Molecular Formular: C10H8FN
Molecular Mass: 161.1756232
Monoisotopic Mass: 161.06407748
SMILES and InChIs

SMILES:
n1(cccc1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)n1cccc1
InChI:
InChI=1S/C10H8FN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H
InChIKey:
YMAPGGZDHAHLGN-UHFFFAOYSA-N

Cite this record

CBID:52447 http://www.chembase.cn/molecule-52447.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-1H-pyrrole
IUPAC Traditional name
1-(4-fluorophenyl)pyrrole
Synonyms
1-(4-Fluorophenyl)pyrrole
1-(4-fluorophenyl)-1H-pyrrole
1-(4-Fluorophenyl)pyrrole
1-(4-Fluorophenyl)pyrrole 97%
1-(4-氟苯基)吡咯
CAS Number
81329-31-9
MDL Number
MFCD00047066
PubChem SID
162057210
PubChem CID
727844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0774665  LogD (pH = 7.4) 3.0774665 
Log P 3.0774665  Molar Refractivity 56.0268 cm3
Polarizability 17.959023 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-52°C expand Show data source
52°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
97% expand Show data source
98% 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