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220000-88-4 molecular structure
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4-[4-(trifluoromethyl)phenyl]pyridine

ChemBase ID: 65472
Molecular Formular: C12H8F3N
Molecular Mass: 223.1938296
Monoisotopic Mass: 223.06088392
SMILES and InChIs

SMILES:
c1cc(ccn1)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
FC(c1ccc(cc1)c1ccncc1)(F)F
InChI:
InChI=1S/C12H8F3N/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-8H
InChIKey:
XKLRYMRLOBCRPN-UHFFFAOYSA-N

Cite this record

CBID:65472 http://www.chembase.cn/molecule-65472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(trifluoromethyl)phenyl]pyridine
IUPAC Traditional name
4-[4-(trifluoromethyl)phenyl]pyridine
Synonyms
4-(4-(Trifluoromethyl)phenyl)pyridine
CAS Number
220000-88-4
MDL Number
MFCD08235161
PubChem SID
162031211
PubChem CID
613965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 613965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1593418  LogD (pH = 7.4) 3.2788222 
Log P 3.2806473  Molar Refractivity 55.011 cm3
Polarizability 21.307646 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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