2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine supplier

Name
2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine
EINECS
CAS No. 230615-51-7
Article Data6
CAS DataBase
Density 1.333 g/cm³
Solubility
Melting Point 67-68 °C
Formula C₁₃H₁₂F₃NO
Boiling Point 381.749 °C at 760 mmHg
Molecular Weight 255.24
Flash Point 184.675 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,5-Methano-1H-3-benzazepine,2,3,4,5-tetrahydro-3-(trifluoroacetyl)- (9CI);1-(10-Azatricyclo[6.3.1.0]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone;
PSA 20.31000
LogP 2.59990

2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine Specification

The systematic name of Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3H-3-benzazepin-3-yl)- is 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)ethanone. With the CAS registry number 230615-51-7, it is also named as 1-(10-Azatricyclo[6.3.1.0]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone. In addition, its molecular formula is C₁₃H₁₂F₃NO and its molecular weight is 255.24.

The other characteristics of Ethanone,2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-1,5-methano-3H-3-benzazepin-3-yl)- can be summarized as: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 265; (6)ACD/BCF (pH 7.4): 265; (7)ACD/KOC (pH 5.5): 1891; (8)ACD/KOC (pH 7.4): 1891; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 58.932 cm³; (15)Molar Volume: 191.463 cm³; (16)Polarizability: 23.362×10^-24cm³; (17)Surface Tension: 37.709 dyne/cm; (18)Density: 1.333 g/cm³; (19)Flash Point: 184.675 °C; (20)Melting point 67-68 °C; (21)Enthalpy of Vaporization: 63.007 kJ/mol; (22)Boiling Point: 381.749 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)C(=O)N1CC3CC(C1)c2ccccc23
(2)InChI: InChI=1/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2
(3)InChIKey: LMOTUASGGOAXPT-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C13H12F3NO/c14-13(15,16)12(18)17-6-8-5-9(7-17)11-4-2-1-3-10(8)11/h1-4,8-9H,5-7H2
(5)Std. InChIKey: LMOTUASGGOAXPT-UHFFFAOYSA-N

Product Name

2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

2,3,4,5-Tetrahydro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine Specification

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