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3796-24-5 molecular structure
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4-(trifluoromethyl)pyridine

ChemBase ID: 10000
Molecular Formular: C6H4F3N
Molecular Mass: 147.0978696
Monoisotopic Mass: 147.02958379
SMILES and InChIs

SMILES:
c1cnccc1C(F)(F)F
Canonical SMILES:
FC(c1ccncc1)(F)F
InChI:
InChI=1S/C6H4F3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H
InChIKey:
IIYVNMXPYWIJBL-UHFFFAOYSA-N

Cite this record

CBID:10000 http://www.chembase.cn/molecule-10000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)pyridine
IUPAC Traditional name
4-(trifluoromethyl)pyridine
Synonyms
4-(Trifluoromethyl)pyridine
4-(Trifluoromethyl)pyridine 95%
4-(Trifluoromethyl)pyridine
alpha,alpha,alpha-Trifluoro-4-picoline
4-三氟甲基吡啶
4-(三氟甲基)吡啶
CAS Number
3796-24-5
EC Number
000-000-0
MDL Number
MFCD00153289
Beilstein Number
1364589
PubChem SID
160973307
24874283
PubChem CID
138055

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5595182  LogD (pH = 7.4) 1.6323869 
Log P 1.6334219  Molar Refractivity 29.8748 cm3
Polarizability 10.714486 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
107-110°C expand Show data source
108°C expand Show data source
110 °C(lit.) expand Show data source
Flash Point
20 °C expand Show data source
20°C expand Show data source
20°C(68°F) expand Show data source
68 °F expand Show data source
Density
1.27 expand Show data source
1.27 g/mL at 25 °C(lit.) expand Show data source
1.270 expand Show data source
Refractive Index
1.4147 expand Show data source
n20/D 1.417(lit.) expand Show data source
Hydrophobicity(logP)
1.675 expand Show data source
Storage Warning
Highly Flammable/Irritant/Store under Argon expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4F3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522910 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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  • • For lithiation at the 2- or 3-positions, see: Eur. J. Org. Chem., 1569 (2003).
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PATENTS

PATENTS

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INTERNET

INTERNET

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