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2338-76-3 molecular structure
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2-[3-(trifluoromethyl)phenyl]acetonitrile

ChemBase ID: 9324
Molecular Formular: C9H6F3N
Molecular Mass: 185.1458496
Monoisotopic Mass: 185.04523386
SMILES and InChIs

SMILES:
c1(cc(ccc1)C(F)(F)F)CC#N
Canonical SMILES:
N#CCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKey:
JOIYKSLWXLFGGR-UHFFFAOYSA-N

Cite this record

CBID:9324 http://www.chembase.cn/molecule-9324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(trifluoromethyl)phenyl]acetonitrile
IUPAC Traditional name
2-[3-(trifluoromethyl)phenyl]acetonitrile
Synonyms
m-Trifluoromethylbenzyl cyanide
3-(Trifluoromethyl)phenylacetonitrile
3-(Trifluoromethyl)benzyl cyanide
3-(Cyanomethyl)benzotrifluoride
3-(Trifluoromethyl)phenylacetonitrile 97%
3-(Trifluoromethyl)phenylacetonitrile
3-(三氟甲基)苯乙腈
CAS Number
2338-76-3
EC Number
219-053-8
MDL Number
MFCD00001913
Beilstein Number
909640
PubChem SID
24851897
160972631
PubChem CID
75360

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.757355  H Acceptors
H Donor LogD (pH = 5.5) 2.5467916 
LogD (pH = 7.4) 2.5467913  Log P 2.5467916 
Molar Refractivity 42.3186 cm3 Polarizability 15.012769 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
92-93 °C/4 mmHg(lit.) expand Show data source
92-93°C/4mm expand Show data source
92-93°C/4mm expand Show data source
93°C/4mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
120.2 °F expand Show data source
49 °C expand Show data source
49°C expand Show data source
Density
1.187 expand Show data source
1.187 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.456 expand Show data source
1.4565 expand Show data source
1.4590 expand Show data source
n20/D 1.4565(lit.) expand Show data source
Storage Warning
Flammable/Harmful/Irritant expand Show data source
TOXIC expand Show data source
RTECS
CY1820000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3276 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
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22-36/37/38 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-27-36/37/39 expand Show data source
26-36/37 expand Show data source
TSCA Listed
true 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
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
Purity
97% expand Show data source
Linear Formula
CF3C6H4CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 199192 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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