3,5-Bis(trifluoromethyl)benzylamine
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Basic information
- CAS
85068-29-7- Standard SMILES
NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
DHVHORCFFOSRBP-UHFFFAOYSA-N- Molecular formula
- C9H7F6N
- Average molar mass
- 243.15 g/mol
- Monoisotopic mass
- 243.04826854
Names & identifiers
- Preferred name
- 3,5-Bis(trifluoromethyl)benzylamine
- IUPAC
- [3,5-bis(trifluoromethyl)phenyl]methanamine
- English name
- 3,5-Bis(trifluoromethyl)benzylamine
- Molecular formula
- C9H7F6N
- Molecular weight
- 243.15
Names & synonyms
3,5-Bis(trifluoromethyl)benzylamine85068-29-7(3,5-Bis(trifluoromethyl)phenyl)methanamine[3,5-Bis(trifluoromethyl)phenyl]methanamine3,5-di(trifluoromethyl)benzylamineBenzenemethanamine, 3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)benzenemethanamineW9RP2724XXEINECS 285-290-9DTXSID70234133((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)AMINE[[3,5-Bis(trifluoromethyl)phenyl]methyl]amine
Show more names
MBT-BYMTIMTEC-BB SBB000829RARECHEM AL BW 01373,5-Bis(TrifluroMethyl)BenzylAmine3,5-Bis(trifluoromethyl)benzylamine95%3,5-Bis(trifluoromethyl)benzylamine 95%(3,5-Bis(trifluoromethyl)phenyl)methamine
RefChem:91388DTXCID70156624285-290-9DHVHORCFFOSRBP-UHFFFAOYSA-NMFCD000099093,5-bis(trifluoromethyl)benzyl amine1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]METHANAMINE[3,5-bis(trifluoromethyl)phenyl]methylamine
Database identifiers
- CAS
85068-29-7- PubChem CID
- 521099
- DTXSID
DTXSID70234133- UNII
- W9RP2724XX
- EC Number
- 285-290-9
- Nikkaji
- J309.646G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 50 · 50-55 °C(lit.)
- Boiling point
- 82 · 82-84 °C (15 mmHg)
- Density
- 1.3653 · 1.3653 (estimate)
- Flash point
- 173 °F · 173 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Methanol
- form
- Crystalline Mass, Powder, Crystals and/or Chunks
- pka
- 8.32 · 8.32±0.10(Predicted)
- color
- White to beige
- Sensitive
- Air Sensitive
- BRN
- 7209267 · 7209267
- InChI
- 1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2
- InChIKey
- DHVHORCFFOSRBP-UHFFFAOYSA-N
- SMILES
- NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
- CAS DataBase Reference
- 85068 · 85068-29-7(CAS DataBase Reference)
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
H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Skin Corr. 1B (98%)
Hazardous to the aquatic environment (Acute) - Category 2
Hazardous to the aquatic environment (Acute) - Category 2
Safety data
- F
- 10-34
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3259 8/PG 2
- hs_code
- 29214990
- risk_code
- 34-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
Chemistry & industry
Applications
Uses3,5-bis(Trifluoromethyl)benzylamine is used in preparation of nitrile by catalytic oxidation of amines.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
116 records
Compound notes
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