ChemicalBook--->CAS DataBase List--->85068-29-7

85068-29-7

85068-29-7 Structure

85068-29-7 Structure
IdentificationMore
[Name]

3,5-Bis(trifluoromethyl)benzylamine
[CAS]

85068-29-7
[Synonyms]

3,5-BIS(TRIFLUOROMETHYL)BENZYLAMINE
[3,5-BIS(TRIFLUOROMETHYL)PHENYL]METHANAMINE
3,5-DI(TRIFLUOROMETHYL)BENZYLAMINE
MBT-BYM
RARECHEM AL BW 0137
TIMTEC-BB SBB000829
3,5-BIS(TRIFLUOROMETHYL)BENZYLAMINE, TEC H., 80%
3,5-Bis(TrifluroMethyl)BenzylAmine
3,5-Bis(trifluoromethyl)benzylamine 95%
3,5-Bis(trifluoromethyl)benzylamine95%
Benzenemethanamine, 3,5-bis(trifluoromethyl)-
1,3-Bis(trifluoromethyl)-5-(aminomethyl)benzene
3,5-Bis(trifluoromethyl)benzenemethanamine
[EINECS(EC#)]

285-290-9
[Molecular Formula]

C9H7F6N
[MDL Number]

MFCD00009909
[Molecular Weight]

243.15
[MOL File]

85068-29-7.mol
Chemical PropertiesBack Directory
[Appearance]

Colorless to light yellow liqui
[Melting point ]

50-55 °C(lit.)
[Boiling point ]

82-84 °C (15 mmHg)
[density ]

1.3653 (estimate)
[Fp ]

173 °F
[storage temp. ]

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±0.10(Predicted)
[color ]

White to beige
[Sensitive ]

Air Sensitive
[BRN ]

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]

85068-29-7(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)
GHS05
[Signal word ]

Danger
[Hazard statements ]

H314
[Precautionary statements ]

P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
[Hazard Codes ]

C
[Risk Statements ]

R34:Causes burns.
R21/22:Harmful in contact with skin and if swallowed .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3259 8/PG 2
[WGK Germany ]

3
[F ]

10-34
[Hazard Note ]

Corrosive
[HazardClass ]

8
[PackingGroup ]

III
[HS Code ]

29214990
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Eye Dam. 1
Skin Corr. 1B
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium hydroxide-->Hydrochloric acid-->Methanol-->Thionyl chloride-->Sodium borohydride-->Hexamethylenetetramine-->Ammonium formate-->3,5-Bis(trifluoromethyl)benzaldehyde-->Ethanol-->Hydrogen
[Preparation Products]

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-[[(8α,9S)-6'-methoxycinchonan-9-yl]amino]-3-Cyclobutene-1,2-dione
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3,5-Bis(trifluoromethyl)benzylamine(85068-29-7).msds
Hazard InformationBack Directory
[Chemical Properties]

Colorless to light yellow liqui
[Uses]

3,5-bis(Trifluoromethyl)benzylamine is used in preparation of nitrile by catalytic oxidation of amines.
[Synthesis]

3,5-Bis(trifluoromethyl)benzaldehyde

401-95-6

3,5-Bis(trifluoromethyl)benzylamine

85068-29-7

The general procedure for the synthesis of 3,5-bis(trifluoromethyl)benzenemethanamine from 3,5-bis(trifluoromethyl)benzaldehyde was as follows: to a 300 mL autoclave was added 145.3 g (0.60 mol) of 3,5-bis(trifluoromethyl)benzenemethanaldehyde and 60 mL of cooled ethanol solution containing 10.3 g (0.60 mol) of liquid ammonia, followed by the addition of 2 g of nickel ruanide. The mixture was heated to 40 °C and the reaction was stirred under hydrogen pressure (9 MPa) for 1 hour. The temperature was then raised to 70 °C and the reaction was continued for 30 min. Upon completion of the reaction, the reaction product solution was drained and filtered to remove the catalyst. Analysis of the reaction solution by gas chromatography confirmed the formation of 128.9 g (0.53 mol) of 3,5-bis(trifluoromethyl)benzylamine in 89% yield and 93% selectivity. 124.0 g (0.51 mol) of 3,5-bis(trifluoromethyl)benzylamine was isolated by vacuum distillation in 85% yield, and the purity determined by gas chromatography was ≥99%.The results of ICP analysis of the total elements showed that Li, Na, K, Mg, Ca, Sr, Ba, Sc, Y, Ti, Zr, V, Nb, Cr, Mo, W, Mn, Fe, Ru, Co were not detected; Rh, Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd, Al, In, Si, Sn, Pb, P, Sb, and S were detected, and the contents of group 1 and group 2 elements were ≤1 ppm.

[References]

[1] Patent: EP1500641, 2005, A1. Location in patent: Page 12
Spectrum DetailBack Directory
[Spectrum Detail]

3,5-Bis(trifluoromethyl)benzylamine(85068-29-7)1HNMR
3,5-Bis(trifluoromethyl)benzylamine(85068-29-7)Raman
3,5-Bis(trifluoromethyl)benzylamine(85068-29-7)IR
3,5-Bis(trifluoromethyl)benzylamine(85068-29-7)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,5-Bis(trifluoromethyl)benzylamine, 95%(85068-29-7)
[Alfa Aesar]

3,5-Bis(trifluoromethyl)benzylamine, 97%(85068-29-7)
[Sigma Aldrich]

85068-29-7(sigmaaldrich)
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