Basic information
- CAS
49561-96-8- Standard SMILES
N#CCc1ccc(OC(F)(F)F)cc1- InChIKey
LYFCAROXYJTUQF-UHFFFAOYSA-N- Molecular formula
- C9H6F3NO
- Average molar mass
- 201.14 g/mol
- Monoisotopic mass
- 201.04014847
Overview
4-(Trifluoromethoxy)phenylacetonitrile is a nitrile.
Names & identifiers
- Preferred name
- 4-(Trifluoromethoxy)phenylacetonitrile
- IUPAC
- 2-[4-(trifluoromethoxy)phenyl]acetonitrile
- English name
- 4-(TRIFLUOROMETHOXY)PHENYLACETONITRILE
- Molecular formula
- C9H6F3NO
- Molecular weight
- 201.15
Names & synonyms
4-(Trifluoromethoxy)phenylacetonitrile49561-96-8p-Trifluoromethoxyphenyl acetonitrileDTXSID00197843RefChem:97585DTXCID60120334624-994-6LYFCAROXYJTUQF-UHFFFAOYSA-N2-[4-(trifluoromethoxy)phenyl]acetonitrile2-(4-(Trifluoromethoxy)phenyl)acetonitrile4-(Trifluoromethoxy)benzyl cyanideMFCD00061240
Show more names
4-TRIFLUOROMETHOXYBENZYL CYANIDE4-TriflnoroMethoxybenzyl cyanide4-TriflnoromethoxyphenylacetonitrileAcetonitrile for Trifluoromethoxybenzene4-(Trifluoromethoxy)phenylacetonitrile98%4-(Trifluoromethoxy)phenylacetonitrile 98%1-[4-(TRIFLUOROMETHOXY)PHENYL]ACETONITRILEBenzeneacetonitrile, 4-(trifluoromethoxy)-
4-trifluoromethoxybenzylcyanide4-trifluoromethoxyphenylacetonitrilePS-8201AC-169192-[4-(trifluoromethoxy)phenyl]ethanenitrileEN300-33442F0001-1288Z285131460
Database identifiers
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 30 · 30-33 °C(lit.)
- Boiling point
- 96 °C/4mmHg · 96°C/4mmHg
- Density
- 1.28 · 1.28
- refractive index
- 1.448 · 1.448-1.45
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- form
- Liquid
- color
- Clear yellow
- BRN
- 2643789 · 2643789
- InChI
- 1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
- InChIKey
- LYFCAROXYJTUQF-UHFFFAOYSA-N
- SMILES
- FC(F)(F)Oc1ccc(CC#N)cc1
- CAS DataBase Reference
- 49561 · 49561-96-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
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 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 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 (10.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-20/21/22/36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 36/37-26/36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H312-H332
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Chemistry & industry
Applications
Uses4-(Trifluoromethoxy)phenylacetonitrile is para-trifluoromethoxy substituted phenylacetonitrile.
General Description4-(Trifluoromethoxy)phenylacetonitrile is para-trifluoromethoxy substituted phenylacetonitrile.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
Related reactions
20 records
Compound notes
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