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3038-47-9 molecular structure
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2-[2-(trifluoromethyl)phenyl]acetonitrile

ChemBase ID: 9323
Molecular Formular: C9H6F3N
Molecular Mass: 185.1458496
Monoisotopic Mass: 185.04523386
SMILES and InChIs

SMILES:
c1(c(cccc1)C(F)(F)F)CC#N
Canonical SMILES:
N#CCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
InChIKey:
QXDCZSJGEUSERL-UHFFFAOYSA-N

Cite this record

CBID:9323 http://www.chembase.cn/molecule-9323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethyl)phenyl]acetonitrile
IUPAC Traditional name
2-[2-(trifluoromethyl)phenyl]acetonitrile
Synonyms
2-(Trifluoromethyl)phenylacetonitrile
2-(Trifluoromethyl)benzyl cyanide
2-(Cyanomethyl)benzotrifluoride
2-(Trifluoromethyl)phenylacetonitrile 98%
2-(Trifluoromethyl)phenylacetonitrile
o-Trifluoromethylbenzyl cyanide
2-(2-(Trifluoromethyl)phenyl)acetonitrile
2-[2-(trifluoromethyl)phenyl]acetonitrile
2-(三氟甲基)苯乙腈
2-(三氟甲基)苯基乙腈
CAS Number
3038-47-9
EC Number
221-239-9
MDL Number
MFCD00001903
Beilstein Number
910055
PubChem SID
24853942
160972630
PubChem CID
76435

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.148851  H Acceptors
H Donor LogD (pH = 5.5) 2.5467916 
LogD (pH = 7.4) 2.5467906  Log P 2.5467916 
Molar Refractivity 42.3186 cm3 Polarizability 15.012776 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)
Melting Point
28-32°C expand Show data source
29-30°C expand Show data source
32-35 °C(lit.) expand Show data source
34 - 35°C expand Show data source
Boiling Point
92°C/11mm expand Show data source
92°C/11mm expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
89°C expand Show data source
89°C(192°F) expand Show data source
Refractive Index
1.4630 expand Show data source
Hydrophobicity(logP)
2.447 expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 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
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-27-28-36/37/39 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232955 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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