CAS 137218-25-8 2-(Trifluoromethoxy)phenylacetonitrile (HCID 2777321)

Substructure search Find similar structures

Basic information

CAS: 137218-25-8
Standard SMILES: N#CCc1ccccc1OC(F)(F)F
InChIKey: OIKWCWVMUBCXJM-UHFFFAOYSA-N
Molecular formula: C9H6F3NO
Average molar mass: 201.14 g/mol
Monoisotopic mass: 201.04014847

Names & identifiers

Preferred name: 2-(Trifluoromethoxy)phenylacetonitrile
IUPAC: 2-[2-(trifluoromethoxy)phenyl]acetonitrile
English name: 2-Triflnoromethoxybenzyl cyanide
Molecular formula: C9H6F3NO
Molecular weight: 201.15

Names & synonyms

2-(Trifluoromethoxy)phenylacetonitrile137218-25-8DTXSID20380472RefChem:254878DTXCID10331498642-508-02-[2-(trifluoromethoxy)phenyl]acetonitrile2-Triflnoromethoxybenzyl cyanideBenzeneacetonitrile, 2-(trifluoromethoxy)-2-(Trifluoromethoxy)benzyl Cyanide2-trifluoromethoxybenzyl cyanideMFCD00236326

Show more names

2-Triflnoromethoxyphenylacetonitrile2-(Trifluoromethoxy)phenylacetonitrile98%2-(Trifluoromethoxy)phenylacetonitrile 98%2-(TrifluoroMethoxy)phenylacetonitrile, 95.0%(GC)

2-(2-(trifluoromethoxy)phenyl)acetonitrile(2-trifluoromethoxy-phenyl)-acetonitrile2-[2-(trifluoromethoxy)phenyl]ethanenitrile1(2-(trifluoromethoxy)phenyl)acetonitrile2-trifluoromethoxybenzylcyanideSCHEMBL625370SCHEMBL299212502-trifluoromethoxyphenylacetonitrile

Database identifiers

CAS: 137218-25-8
PubChem CID: 2777321
DTXSID: DTXSID20380472

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 230

Physicochemical properties

Boiling point: 222 · 222-223 °C(lit.)
Density: 1.28 g/mL · 1.28 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.449(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: Colorless to Light yellow
InChI: 1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
InChIKey: OIKWCWVMUBCXJM-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccccc1CC#N
CAS DataBase Reference: 137218 · 137218-25-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H319-H332

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (75%)

Safety data

PPE: Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 2926907090
risk_code: 22-23/24
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 26-36/37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H301-H312-H315-H319-H332
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Applications

Uses2-Trifluoromethoxyphenylacetonitrile is a useful reactant in stereoselective preparation of β-aminonitriles via pincer-complex catalyzed C-H functionalization of benzyl nitriles with sulfonylimines.