2,4-Bis(trifluoromethyl)benzonitrile
Basic information
- CAS
177952-38-4- Standard SMILES
N#Cc1ccc(C(F)(F)F)cc1C(F)(F)F- InChIKey
RQKXUWGXSNMDDS-UHFFFAOYSA-N- Molecular formula
- C9H3F6N
- Average molar mass
- 239.12 g/mol
- Monoisotopic mass
- 239.01696807
Names & identifiers
- Preferred name
- 2,4-Bis(trifluoromethyl)benzonitrile
- IUPAC
- 2,4-bis(trifluoromethyl)benzonitrile
- English name
- 2,4-Bis(trifluoromethyl)benzonitrile
- Molecular formula
- C9H3F6N
- Molecular weight
- 239.12
Names & synonyms
2,4-Bis(trifluoromethyl)benzonitrile177952-38-4DTXSID30371139RefChem:246036DTXCID00322173Benzonitrile, 2,4-bis(trifluoromethyl)-2,4-di(trifluoromethyl)benzonitrileMFCD000612252,4-bis(trifluoromethyl)benzenecarbonitrileSCHEMBL1996075SCHEMBL19470914CK2150
Show more names
2,4-Bis(trifluoromethul)benzonitrile2,4-Bis(trifluoromethyl)benzonitrile98%2,4-Bis(trifluoromethyl)benzonitrile 98%2,4-BIS(TRIFLUOROMETHYL)BENZONITRILE ISO 9001：2015 REACH
SBB099054AKOS005257700PS-7607SY0407602,4-Bis(trifluoromethyl)benzonitrile, 97%DB-044311ST51041521F006011
Database identifiers
- CAS
177952-38-4- PubChem CID
- 2736117
- DTXSID
DTXSID30371139- EC Number
- 642-639-3
- Nikkaji
- J3.369.980H
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 196 ℃ · 196℃
- Density
- 1.45 · 1.45
- Flash point
- 72 ℃ · 72℃
- refractive index
- 1.424 · 1.4240
- CAS DataBase Reference
- 177952 · 177952-38-4(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 227 · H227-H301-H312-H315-H319-H332
- Precautionary statements
- 210 e-P261-P301+P310a-P305+P351+P338-P405-P501a · P210e-P261-P301+P310a-P305+P351+P338-P405-P501a
- Hazard Codes
- T
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3276 · 3276
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
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 (66.7%): 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H227-H301-H312-H315-H319-H332
- Precautionary statements
- P210e-P261-P301+P310a-P305+P351+P338-P405-P501a
Related reactions
3 records
Compound notes
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