-
Name
3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE
- EINECS
- CAS No. 30825-34-4
- Article Data9
- CAS DataBase
- Density 1.371 g/cm3
- Solubility
- Melting Point
- Formula C8H5F3N2
- Boiling Point 279.316 °C at 760 mmHg
- Molecular Weight 301.366
- Flash Point 122.726 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-, trans- (8CI);
- PSA 49.81000
- LogP 2.74048
1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, trans- (9CI) Specification
The 1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, trans- (9CI), with the CAS registry number 30825-34-4, is also known as Benzonitrile, 3-amino-5-(trifluoromethyl)-. This chemical's molecular formula is C8H5F3N2 and molecular weight is 186.1339. Its systematic name is called 3-amino-5-(trifluoromethyl)benzonitrile.
Physical properties of 1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, trans- (9CI): (1)ACD/LogP: 2.29; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 87; (5)ACD/BCF (pH 7.4): 87; (6)ACD/KOC (pH 5.5): 850; (7)ACD/KOC (pH 7.4): 850; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.5; (12)Molar Refractivity: 39.928 cm3; (13)Molar Volume: 135.773 cm3; (14)Surface Tension: 40.713 dyne/cm; (15)Density: 1.371 g/cm3; (16)Flash Point: 122.726 °C; (17)Enthalpy of Vaporization: 51.799 kJ/mol; (18)Boiling Point: 279.316 °C at 760 mmHg; (19)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(N)c1)C#N
(2)InChI: InChI=1/C8H5F3N2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3H,13H2
(3)InChIKey: UMUDGXVSXIXLCF-UHFFFAOYAY
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