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749875-32-9 molecular structure
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3-chloro-2-(trifluoromethyl)pyridine

ChemBase ID: 29795
Molecular Formular: C6H3ClF3N
Molecular Mass: 181.5429296
Monoisotopic Mass: 180.99061144
SMILES and InChIs

SMILES:
c1(c(cccn1)Cl)C(F)(F)F
Canonical SMILES:
Clc1cccnc1C(F)(F)F
InChI:
InChI=1S/C6H3ClF3N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H
InChIKey:
IJOSVNBGIKAARU-UHFFFAOYSA-N

Cite this record

CBID:29795 http://www.chembase.cn/molecule-29795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-(trifluoromethyl)pyridine
IUPAC Traditional name
3-chloro-2-(trifluoromethyl)pyridine
Synonyms
3-Chloro-2-(trifluoromethyl)pyridine
CAS Number
749875-32-9
MDL Number
MFCD11044298
PubChem SID
160993102
PubChem CID
20213014

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 20213014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6233163  LogD (pH = 7.4) 2.6233168 
Log P 2.6233168  Molar Refractivity 34.3076 cm3
Polarizability 12.756645 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
86-88°C/40mmHg expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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