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3,5-Bis(trifluoromethyl)aniline(CAS No. 328-74-5)

3,5-Bis(trifluoromethyl)aniline C8H5F6N (cas 328-74-5) Molecular Structure

328-74-5 Structure

Identification and Related Records

【Name】
3,5-Bis(trifluoromethyl)aniline
【Iupac name】
3,5-bis(trifluoromethyl)aniline
【CAS Registry number】
328-74-5
【Synonyms】
alpha,alpha,alpha,alpha,alpha,alpha-Hexafluoro-3,5-xylidine
3,5-Di(trifluoromethyl)aniline
,,,’,’,’-Hexafluoro-3,5-xylidine
,5-Bis-trifluoromethyl-phenylamine
,5-Xylidine, a,a,a,a',a',a'-hexafluoro-
,a,a,a',a',a'-Hexafluoro-3,5-xylidine
3,5-bis(trifluoromethyl)-anilin
3,5-bis(trifluoromethyl)-benzenamin
3,5-Bis(trifluoromethyl)benzenamine
3,5-Xylidine, alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-
3,5-Bis(trifluoromethyl)- aniline
3,5-Bis-trifluoromethyl-phenylamine
3,5-Xylidine,a,a,a,a',a',a'-hexafluoro-,a,a,a',a',a'-Hexafluoro-3,5-xylidine
【EINECS(EC#)】
206-335-0
【Molecular Formula】
C8H5F6N (Products with the same molecular formula)
【Molecular Weight】
229.12
【Inchi】
InChI=1/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
【InChIKey】
CDIDGWDGQGVCIB-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F
【MOL File】
328-74-5.mol

Chemical and Physical Properties

【Appearance】
Clear yellow liquid.
【Density】
1.467
【Melting Point】
3
【Boiling Point】
85℃ (15 mmHg)
【Refractive Index】
1.433-1.435
【Flash Point】
83℃
【Solubilities】
Insoluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29214910
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:229.122419 [g/mol]
Molecular Formula:C8H5F6N
XLogP3:3.6
H-Bond Donor:1
H-Bond Acceptor:7
Rotatable Bond Count:0
Exact Mass:229.032618
MonoIsotopic Mass:229.032618
Topological Polar Surface Area:26
Heavy Atom Count:15
Formal Charge:0
Complexity:198
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】

Irritant

【PackingGroup 】
III
【Transport】
2810

Supplier Location

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