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85148-26-1 molecular structure
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3-chloro-5-(trifluoromethyl)pyridine

ChemBase ID: 24248
Molecular Formular: C6H3ClF3N
Molecular Mass: 181.5429296
Monoisotopic Mass: 180.99061144
SMILES and InChIs

SMILES:
c1(cncc(c1)Cl)C(F)(F)F
Canonical SMILES:
FC(c1cncc(c1)Cl)(F)F
InChI:
InChI=1S/C6H3ClF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
InChIKey:
OMRCXTBFBBWTDL-UHFFFAOYSA-N

Cite this record

CBID:24248 http://www.chembase.cn/molecule-24248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-(trifluoromethyl)pyridine
IUPAC Traditional name
3-chloro-5-(trifluoromethyl)pyridine
Synonyms
3-Chloro-5-(trifluoromethyl)pyridine 97%
3-Chloro-5-(trifluoromethyl)pyridine
3-Chloro-5-(trifluoromethyl)pyridine
3-氯-5-(三氟甲基)吡啶
CAS Number
85148-26-1
MDL Number
MFCD00042227
PubChem SID
160987555
PubChem CID
2736698

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2372298  LogD (pH = 7.4) 2.2374635 
Log P 2.2374666  Molar Refractivity 34.6796 cm3
Polarizability 12.742712 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)
Melting Point
23-27 °C expand Show data source
Boiling Point
133-138 °C expand Show data source
144°C expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3ClF3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 714488 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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