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1027545-48-7 molecular structure
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4-(chloromethyl)-2-(trifluoromethyl)pyridine

ChemBase ID: 814834
Molecular Formular: C7H5ClF3N
Molecular Mass: 195.5695096
Monoisotopic Mass: 195.00626151
SMILES and InChIs

SMILES:
n1c(cc(cc1)CCl)C(F)(F)F
Canonical SMILES:
ClCc1ccnc(c1)C(F)(F)F
InChI:
InChI=1S/C7H5ClF3N/c8-4-5-1-2-12-6(3-5)7(9,10)11/h1-3H,4H2
InChIKey:
YOIMSDQEIAGDNP-UHFFFAOYSA-N

Cite this record

CBID:814834 http://www.chembase.cn/molecule-814834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-2-(trifluoromethyl)pyridine
IUPAC Traditional name
4-(chloromethyl)-2-(trifluoromethyl)pyridine
Synonyms
4-(chloromethyl)-2-(trifluoromethyl)pyridine
CAS Number
1027545-48-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37066 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37066 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) 2.606484  LogD (pH = 7.4) 2.606514 
Log P 2.6065142  Molar Refractivity 39.3697 cm3
Polarizability 14.453983 Å3 Polar Surface Area 12.89 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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