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109074-67-1 molecular structure
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2-(trifluoromethyl)pyrrolidine

ChemBase ID: 10434
Molecular Formular: C5H8F3N
Molecular Mass: 139.1189296
Monoisotopic Mass: 139.06088392
SMILES and InChIs

SMILES:
N1C(CCC1)C(F)(F)F
Canonical SMILES:
FC(C1CCCN1)(F)F
InChI:
InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2
InChIKey:
VINAMCOZNJHNIH-UHFFFAOYSA-N

Cite this record

CBID:10434 http://www.chembase.cn/molecule-10434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)pyrrolidine
IUPAC Traditional name
2-(trifluoromethyl)pyrrolidine
Synonyms
2-(Trifluoromethyl)tetrahydropyrrole
1-Aza-2-(trifluoromethyl)cyclopentane
(±)-2-(Trifluoromethyl)pyrrolidine
2-(Trifluoromethyl)pyrrolidine
2-(Trifluoromethyl)pyrrolidine
(+/-)-2-(三氟甲基)吡咯烷
2-(三氟甲基)吡咯烷
CAS Number
109074-67-1
MDL Number
MFCD02663405
PubChem SID
24884752
160973741
PubChem CID
2782839

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3908279  LogD (pH = 7.4) 1.1967195 
Log P 1.2277822  Molar Refractivity 27.3547 cm3
Polarizability 10.227822 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104-106 °C expand Show data source
110-111°C expand Show data source
110-112°C expand Show data source
110-112°C expand Show data source
Flash Point
26 °C expand Show data source
26°C expand Show data source
26°C(78°F) expand Show data source
78.8 °F expand Show data source
Density
1.21 expand Show data source
1.210 g/mL at 25 °C expand Show data source
Refractive Index
1.379 expand Show data source
n20/D 1.379 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Flammable/Harmful/Irritant/Store at -20°C expand Show data source
KEEP COLD, FLAMMABLE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN2733 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
3 expand Show data source
III expand Show data source
Risk Statements
10-34 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315-H319-H335 expand Show data source
H314-H318-H226 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P303+P361+P353-P305+P351+P338-P310 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 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H8F3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665622 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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