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1060814-93-8 molecular structure
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2-(chloromethyl)-5-(trifluoromethoxy)pyridine

ChemBase ID: 815391
Molecular Formular: C7H5ClF3NO
Molecular Mass: 211.5689096
Monoisotopic Mass: 211.00117613
SMILES and InChIs

SMILES:
n1c(ccc(c1)OC(F)(F)F)CCl
Canonical SMILES:
ClCc1ccc(cn1)OC(F)(F)F
InChI:
InChI=1S/C7H5ClF3NO/c8-3-5-1-2-6(4-12-5)13-7(9,10)11/h1-2,4H,3H2
InChIKey:
WTXDLQCNOZMUBG-UHFFFAOYSA-N

Cite this record

CBID:815391 http://www.chembase.cn/molecule-815391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-5-(trifluoromethoxy)pyridine
IUPAC Traditional name
2-(chloromethyl)-5-(trifluoromethoxy)pyridine
Synonyms
2-(chloromethyl)-5-(trifluoromethoxy)pyridine
CAS Number
1060814-93-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37676 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37676 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.851459  LogD (pH = 7.4) 2.855349 
Log P 2.855399  Molar Refractivity 36.3161 cm3
Polarizability 15.259705 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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