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40516-31-2 molecular structure
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4-chloro-7-(trifluoromethoxy)quinoline

ChemBase ID: 257160
Molecular Formular: C10H5ClF3NO
Molecular Mass: 247.6010096
Monoisotopic Mass: 247.00117613
SMILES and InChIs

SMILES:
C(Oc1cc2c(cc1)c(ccn2)Cl)(F)(F)F
Canonical SMILES:
Clc1ccnc2c1ccc(c2)OC(F)(F)F
InChI:
InChI=1S/C10H5ClF3NO/c11-8-3-4-15-9-5-6(1-2-7(8)9)16-10(12,13)14/h1-5H
InChIKey:
IMYQYVHUVHLCOX-UHFFFAOYSA-N

Cite this record

CBID:257160 http://www.chembase.cn/molecule-257160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7-(trifluoromethoxy)quinoline
IUPAC Traditional name
4-chloro-7-(trifluoromethoxy)quinoline
Synonyms
4-chloro-7-(trifluoromethoxy)quinoline
CAS Number
40516-31-2
MDL Number
MFCD08063185
PubChem SID
164313070
PubChem CID
28242268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-38967 external link Add to cart Please log in.
Data Source Data ID
PubChem 28242268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.163653  LogD (pH = 7.4) 4.1660266 
Log P 4.1660566  Molar Refractivity 47.8544 cm3
Polarizability 20.6566 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.183 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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