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113770-87-9 molecular structure
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3-fluoro-4-(trifluoromethyl)pyridine

ChemBase ID: 11722
Molecular Formular: C6H3F4N
Molecular Mass: 165.0883328
Monoisotopic Mass: 165.02016198
SMILES and InChIs

SMILES:
c1cncc(c1C(F)(F)F)F
Canonical SMILES:
Fc1cnccc1C(F)(F)F
InChI:
InChI=1S/C6H3F4N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
InChIKey:
AXHLDFPTUFGBRL-UHFFFAOYSA-N

Cite this record

CBID:11722 http://www.chembase.cn/molecule-11722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethyl)pyridine
IUPAC Traditional name
3-fluoro-4-(trifluoromethyl)pyridine
Synonyms
3-Fluoro-4-(trifluoromethyl)pyridine
alpha,alpha,alpha,3-Tetrafluoropicoline
3-Fluoro-4-(trifluoromethyl)pyridine
3-氟-4-(三氟甲基)吡啶
CAS Number
113770-87-9
EC Number
000-000-0
MDL Number
MFCD03789250
PubChem SID
24884756
160975029
PubChem CID
2782833

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7757962  LogD (pH = 7.4) 1.7761197 
Log P 1.7761238  Molar Refractivity 30.0912 cm3
Polarizability 10.678525 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
37 °C/10 mmHg expand Show data source
37°C/10mm expand Show data source
37°C/10mm expand Show data source
Flash Point
20 °C expand Show data source
20°C expand Show data source
25°C(77°F) expand Show data source
68 °F expand Show data source
Density
1.391 expand Show data source
1.391 g/mL at 25 °C expand Show data source
Refractive Index
1.4060 expand Show data source
n20/D 1.406 expand Show data source
Storage Warning
Flammable/Toxic expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1992 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
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
11-25-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H300-H315-H319-H335 expand Show data source
H226-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-P264-P301 + P310-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 1992 3/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3F4N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665665 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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