CAS No.454-81-9,2-amino-alpha,alpha,alpha-trifluoro-p-creso Suppliers

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Basic Information

Molecular Structure:
CAS No.:	454-81-9
Name:	2-amino-alpha,alpha,alpha-trifluoro-p-creso
Article Data:	32

Formula:	C₇H₆F₃NO
Molecular Weight:	177.126
Synonyms:	2-Amino-4-trifluoromethylphenol;2-Hydroxy-5-(trifluoromethyl)aniline;4-(Trifluoromethyl)-2-aminophenol;
Density:	1.432 g/cm³
Melting Point:	121-122 °C(Solv: benzene (71-43-2))
Boiling Point:	234.5 °C at 760 mmHg
Flash Point:	95.6 °C
PSA:	46.25000
LogP:	2.57440

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Specification

The Phenol, 2-amino-4-(trifluoromethyl)-, with the CAS registry number of 454-81-9, is also known as 2-Hydroxy-5-(trifluoromethyl)aniline. This chemical's molecular formula is C₇H₆F₃NO and molecular weight is 177.1238. What's more, its IUPAC name is 2-Amino-4-(trifluoromethyl)phenol. This chemical's classification code is Drug/Therapeutic Agent.

Physical properties about Phenol, 2-amino-4-(trifluoromethyl)- are: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 61.41; (6)ACD/BCF (pH 7.4): 56.28; (7)ACD/KOC (pH 5.5): 660.05; (8)ACD/KOC (pH 7.4): 604.96; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 37.35 cm³; (15)Molar Volume: 123.6 cm³; (16)Surface Tension: 37.1 dyne/cm; (17)Density: 1.432 g/cm³; (18)Flash Point: 95.6 °C; (19)Enthalpy of Vaporization: 49.03 kJ/mol; (20)Boiling Point: 234.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0345 mmHg at 25 °C.

Preparation: this chemical is prepared by 2-Nitro-4-trifluoromethyl-phenol. This reaction needs reagent H₂, catalyst Urushibara catalyst and solvent Ethanol. The reaction time is 1 hour with reaction temperature of 27-35 °C. The yield is about 85 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 4-Trifluoromethyl-benzene-1, 2-diol. This reaction needs reagents conc. H₂SO₄ and Sodium nitrite. Meanwhile, it needs solvent H₂O. The reaction temperature is 0 °C. The yield is about 45 %.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1ccc(O)c(N)c1
(2) InChI: InChI=1/C7H6F3NO/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
(3) InChIKey: BHTKIYIEMXRHGL-UHFFFAOYAO

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 1gm/kg (1000mg/kg)		Journal of Pharmaceutical Sciences. Vol. 57, Pg. 1763, 1968.