Home > Compound List > Compound details
376646-56-9 molecular structure
click picture or here to close

5-chloro-4-fluoro-1H-indole

ChemBase ID: 100736
Molecular Formular: C8H5ClFN
Molecular Mass: 169.5834032
Monoisotopic Mass: 169.00945507
SMILES and InChIs

SMILES:
[nH]1c2c(c(c(cc2)Cl)F)cc1
Canonical SMILES:
Clc1ccc2c(c1F)cc[nH]2
InChI:
InChI=1S/C8H5ClFN/c9-6-1-2-7-5(8(6)10)3-4-11-7/h1-4,11H
InChIKey:
PUXLENMUVGGZNV-UHFFFAOYSA-N

Cite this record

CBID:100736 http://www.chembase.cn/molecule-100736.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-4-fluoro-1H-indole
IUPAC Traditional name
5-chloro-4-fluoro-1H-indole
Synonyms
5-Chloro-4-fluoroindole
5-Chloro-4-fluoro-1H-indole
CAS Number
376646-56-9
MDL Number
MFCD01074494
PubChem SID
162086942
PubChem CID
2773646

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.234446  H Acceptors
H Donor LogD (pH = 5.5) 2.8187544 
LogD (pH = 7.4) 2.8187544  Log P 2.8187544 
Molar Refractivity 42.1657 cm3 Polarizability 17.079943 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% 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