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112037-78-2

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Basic Information
CAS No.: 112037-78-2
Name: 1-TRIFLUOROMETHYL-2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE
Article Data: 2
Molecular Structure:
Molecular Structure of 112037-78-2 (1-TRIFLUOROMETHYL-2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE)
Formula: C12H11F3N2
Molecular Weight: 240.228
Synonyms: TaFlu;
Density: 1.351 g/cm3
Melting Point: 147-149°C
Boiling Point: 350 °C at 760 mmHg
Flash Point: 165.5 °C
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 27.82000
LogP: 3.24580
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Specification

This chemical is called 1H-Pyrido[3,4-b]indole,2,3,4,9-tetrahydro-1-(trifluoromethyl)-, and its systematic name is 1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-β-carboline. With the molecular formula of C12H11F3N2, its molecular weight is 240.22. The CAS registry number of this chemical is 112037-78-2. Additionally, its product category is Pharmacetical.

Other characteristics of the 1H-Pyrido[3,4-b]indole,2,3,4,9-tetrahydro-1-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.74; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.75; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 27.56; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 8.17 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 58.83 cm3; (15)Molar Volume: 177.8 cm3; (16)Polarizability: 23.32×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 165.5 °C; (20)Enthalpy of Vaporization: 59.46 kJ/mol; (21)Boiling Point: 350 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)C3c2nc1c(cccc1)c2CCN3
2.InChI: InChI=1/C12H11F3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2
3.InChIKey: MTJHHRXTCMKWEC-UHFFFAOYAS