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122509-72-2 molecular structure
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6-chloro-5-fluoro-1H-indole

ChemBase ID: 100830
Molecular Formular: C8H5ClFN
Molecular Mass: 169.5834032
Monoisotopic Mass: 169.00945507
SMILES and InChIs

SMILES:
[nH]1c2c(cc(c(c2)Cl)F)cc1
Canonical SMILES:
Clc1cc2[nH]ccc2cc1F
InChI:
InChI=1S/C8H5ClFN/c9-6-4-8-5(1-2-11-8)3-7(6)10/h1-4,11H
InChIKey:
ANGRSSWNBDJESO-UHFFFAOYSA-N

Cite this record

CBID:100830 http://www.chembase.cn/molecule-100830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-5-fluoro-1H-indole
IUPAC Traditional name
6-chloro-5-fluoro-1H-indole
Synonyms
6-Chloro-5-fluoro-1H-indole
6-Chloro-5-fluoroindole
CAS Number
122509-72-2
MDL Number
MFCD01074496
PubChem SID
162087939
PubChem CID
2773648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.283642  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 17.07673 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-107°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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