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944904-67-0 molecular structure
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3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine

ChemBase ID: 803046
Molecular Formular: C8H7ClF3NO
Molecular Mass: 225.5954896
Monoisotopic Mass: 225.01682619
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C(F)(F)F)CCl)OC
Canonical SMILES:
ClCc1cc(cnc1OC)C(F)(F)F
InChI:
InChI=1S/C8H7ClF3NO/c1-14-7-5(3-9)2-6(4-13-7)8(10,11)12/h2,4H,3H2,1H3
InChIKey:
AQLDGCOHMQXZHD-UHFFFAOYSA-N

Cite this record

CBID:803046 http://www.chembase.cn/molecule-803046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine
IUPAC Traditional name
3-(chloromethyl)-2-methoxy-5-(trifluoromethyl)pyridine
Synonyms
3-CHLOROMETHYL-2-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE
CAS Number
944904-67-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19681 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19681 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) 2.657406  LogD (pH = 7.4) 2.6574497 
Log P 2.6574502  Molar Refractivity 46.5184 cm3
Polarizability 17.016247 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

INTERNET

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