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874781-04-1 molecular structure
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4-chloro-5,8-difluoroquinoline

ChemBase ID: 98119
Molecular Formular: C9H4ClF2N
Molecular Mass: 199.5845664
Monoisotopic Mass: 199.00003325
SMILES and InChIs

SMILES:
n1ccc(c2c(ccc(c12)F)F)Cl
Canonical SMILES:
Fc1ccc(c2c1c(Cl)ccn2)F
InChI:
InChI=1S/C9H4ClF2N/c10-5-3-4-13-9-7(12)2-1-6(11)8(5)9/h1-4H
InChIKey:
DZFRUXKPHJQFHH-UHFFFAOYSA-N

Cite this record

CBID:98119 http://www.chembase.cn/molecule-98119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5,8-difluoroquinoline
IUPAC Traditional name
4-chloro-5,8-difluoroquinoline
Synonyms
4-Chloro-5,8-difluoroquinoline
CAS Number
874781-04-1
MDL Number
MFCD03407958
PubChem SID
162084582
PubChem CID
43531965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43531965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0203443  LogD (pH = 7.4) 3.020349 
Log P 3.020349  Molar Refractivity 45.2169 cm3
Polarizability 18.206034 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
3.142 expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/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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