CAS No.39186-58-8,4-BROMO-2,2-DIPHENYLBUTYRONITRILE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	39186-58-8
Name:	4-BROMO-2,2-DIPHENYLBUTYRONITRILE
Article Data:	8

Formula:	C₁₆H₁₄BrN
Molecular Weight:	300.198
Synonyms:	Butyronitrile,4-bromo-2,2-diphenyl- (6CI);1-Bromo-3,3-diphenyl-3-cyanopropane;2,2-Diphenyl-4-bromobutyronitrile;3-Cyano-3,3-diphenylpropyl bromide;4-Bromo-2,2-diphenylbutyronitrile;NSC 80688;
EINECS:	254-337-5
Density:	1.329 g/cm³
Melting Point:	67-69 °C(lit.)
Boiling Point:	369.3 °C at 760 mmHg
Flash Point:	177.1 °C
Solubility:	10μg/L at 20℃
Appearance:	white to light yellow crystalline powder
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	36-26
Transport Information:	UN 3276
PSA:	23.79000
LogP:	4.28128

Raw Materials

106-93-4

86-29-3

Downstream Products

Total:90 Page 1 of 3 1 2 3 Next>>

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Specification

This chemical is called 4-Bromo-2,2-diphenylbutanenitrile, and it's also named as Butyronitrile, 4-bromo-2,2-diphenyl-. With the molecular formula of C₁₆H₁₄BrN, its molecular weight is 300.19. The CAS registry number of this chemical is 39186-58-8. Additionally, its product categories are C10 to C27; Cyanides / Nitriles; Nitrogen Compounds. It's used as Pharmaceutical Intermediates. Moreover, this chemical could be obtained by Benzyl cyanide bromination, condensation and condensation with dibromoethane.

Other characteristics of the 4-Bromo-2,2-diphenylbutanenitrile can be summarised as followings: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.64; (4)ACD/LogD (pH 7.4): 4.64; (5)ACD/BCF (pH 5.5): 1984.77; (6)ACD/BCF (pH 7.4): 1984.77; (7)ACD/KOC (pH 5.5): 7981.75; (8)ACD/KOC (pH 7.4): 7981.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 76.68 cm³; (15)Molar Volume: 225.7 cm³; (16)Polarizability: 30.39×10^-24cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 177.1 °C; (20)Enthalpy of Vaporization: 61.6 kJ/mol; (21)Boiling Point: 369.3 °C at 760 mmHg; (22)Vapour Pressure: 1.2E-05 mmHg at 25°C.

Uses of this chemical: The 4-Bromo-2,2-diphenylbutanenitrile could react with 1-pyridin-2-yl-piperazine to obtain the 2,2-diphenyl-4-(4-pyridin-2-yl-piperazin-1-yl)-butyronitrile. This reaction needs the reagent of Na₂CO₃, and the solvent of m-xylene. The yield is 38 %. In addition, this reaction should be taken for 24 hours at the temperature of 139 °C.

The 4-Bromo-2,2-diphenylbutanenitrile could react with 1-pyridin-2-yl-piperazine to obtain the 2,2-diphenyl-4-(4-pyridin-2-yl-piperazin-1-yl)-butyronitrile

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful 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: N#CC(c1ccccc1)(c2ccccc2)CCBr
2.InChI: InChI=1/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2
3.InChIKey: IGYSFJHVFHNOEI-UHFFFAOYAS