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1214368-79-2 molecular structure
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4-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine

ChemBase ID: 66216
Molecular Formular: C13H10F3NO
Molecular Mass: 253.2198096
Monoisotopic Mass: 253.07144861
SMILES and InChIs

SMILES:
c1cc(ccn1)c1c(cc(cc1)C(F)(F)F)OC
Canonical SMILES:
COc1cc(ccc1c1ccncc1)C(F)(F)F
InChI:
InChI=1S/C13H10F3NO/c1-18-12-8-10(13(14,15)16)2-3-11(12)9-4-6-17-7-5-9/h2-8H,1H3
InChIKey:
XSASUXJGUVXYPQ-UHFFFAOYSA-N

Cite this record

CBID:66216 http://www.chembase.cn/molecule-66216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
IUPAC Traditional name
4-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
Synonyms
4-[2-Methoxy-4-(trifluoromethyl)]phenylpyridine
CAS Number
1214368-79-2
MDL Number
MFCD15477358
PubChem SID
162031955
PubChem CID
46317326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
071616 external link Add to cart Please log in.
Data Source Data ID
PubChem 46317326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0697005  LogD (pH = 7.4) 3.1222522 
Log P 3.122976  Molar Refractivity 61.4742 cm3
Polarizability 23.861774 Å3 Polar Surface Area 22.12 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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