Home > Compound List > Compound details
80141-94-2 molecular structure
click picture or here to close

2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile

ChemBase ID: 97331
Molecular Formular: C9H5F4N
Molecular Mass: 203.1363128
Monoisotopic Mass: 203.03581205
SMILES and InChIs

SMILES:
N#CCc1c(cc(cc1)F)C(F)(F)F
Canonical SMILES:
N#CCc1ccc(cc1C(F)(F)F)F
InChI:
InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
InChIKey:
YTIAVOXEDRIPNR-UHFFFAOYSA-N

Cite this record

CBID:97331 http://www.chembase.cn/molecule-97331.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
IUPAC Traditional name
2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
Synonyms
2-Trifluoromethyl-4-fluorobenzyl cyanide
2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetonitrile
4-Fluoro-2-(trifluoromethyl)benzyl cyanide
2-(Cyanomethyl)-5-fluorobenzotrifluoride
4-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%
4-Fluoro-2-(trifluoromethyl)phenylacetonitrile
4-氟-2-(三氟甲基)苯乙腈
CAS Number
80141-94-2
MDL Number
MFCD00061182
MFCD06247720
PubChem SID
162083941
24883771
PubChem CID
2737602

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.778878  H Acceptors
H Donor LogD (pH = 5.5) 2.6894934 
LogD (pH = 7.4) 2.6894915  Log P 2.6894934 
Molar Refractivity 42.535 cm3 Polarizability 14.910436 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
222-223 °C(lit.) expand Show data source
222-223°C expand Show data source
Flash Point
107 °C expand Show data source
107.78°C expand Show data source
224.6 °F expand Show data source
Density
1.364 expand Show data source
1.364 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4510 expand Show data source
n20/D 1.451(lit.) expand Show data source
Storage Warning
Toxic/Harmful/Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
FC6H3(CF3)CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650749 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle