2-(Trifluoromethoxy)benzonitrile
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Basic information
- CAS
63968-85-4- Standard SMILES
N#Cc1ccccc1OC(F)(F)F- InChIKey
ACNBBQGAWMHXLA-UHFFFAOYSA-N- Molecular formula
- C8H4F3NO
- Average molar mass
- 187.12 g/mol
- Monoisotopic mass
- 187.02449824
Names & identifiers
- Preferred name
- 2-(Trifluoromethoxy)benzonitrile
- IUPAC
- 2-(trifluoromethoxy)benzonitrile
- English name
- 2-(Trifluoromethoxy)benzonitrile
- Molecular formula
- C8H4F3NO
- Molecular weight
- 187.12
Names & synonyms
2-(Trifluoromethoxy)benzonitrile63968-85-4o-trifluoromethoxybenzonitrileBenzonitrile, 2-(trifluoromethoxy)-o-(Trifluoromethoxy)benzonitrileZTZ6VCH4SHEINECS 264-584-02-trifluoromethoxybenzonitrileACNBBQGAWMHXLA-UHFFFAOYSA-DTXSID70213807BENZONITRILE, O-(TRIFLUOROMETHOXY)-RefChem:84897
Show more names
o-Cyanotrifluoromethoxybenzene2-Trifluorimethoxybenzonitrile2-(Trifluoromethoxy)benzonitrile97%2-(Trifluoromethoxy)benzonitrile 97%O-trifluoromethyl-methoxybenzonitrile2-(TrifluoroMethoxy)benzonitrile(o-TrifluoroMethoxybenzonitrile)
DTXCID60136298264-584-0InChI=1/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4HMFCD000424092-(trifluoromethoxy)benzenecarbonitrileUNII-ZTZ6VCH4SHSCHEMBL103547orb3031324
Database identifiers
- CAS
63968-85-4- PubChem CID
- 2777232
- DTXSID
DTXSID70213807- UNII
- ZTZ6VCH4SH
- EC Number
- 264-584-0
- Nikkaji
- J310.022G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 80 °C · 80 °C
- Density
- 1 · 1,245 g/cm3
- refractive index
- 1.449 · 1.449
- Flash point
- 80 · 80-82°C/15mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Yellow
- CAS DataBase Reference
- 63968 · 63968-85-4(CAS DataBase Reference)
- FDA UNII
- 6 VCH4SH · ZTZ6VCH4SH
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (57.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (57.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (14.3%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H332 (57.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (28.6%)；Acute Tox. 3 (14.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 2 (14.3%)；STOT SE 3 (71.4%)
Safety data
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
Chemistry & industry
Applications
Uses2-(Trifluoromethoxy)benzonitrile is used for the synthesis of 4-(2-fluorophenoxy)quinoline derivatives as selective c-Met inhibitors.
Related reactions
3 records
Compound notes
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