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Basic Information
CAS No.: 41929-78-6
Name: 2-Bromobutanenitrile
Article Data: 9
Molecular Structure:
Molecular Structure of 41929-78-6 (2-Bromobutanenitrile)
Formula: C4H6BrN
Molecular Weight: 148.002
Synonyms: bromobutyronitrile;2-Brom-butyronitril;2-bromo-butyronitrile;
Density: 1.458 g/cm3
Boiling Point: 149.195 °C at 760 mmHg
Flash Point: 44.032 °C
PSA: 23.79000
LogP: 1.68348
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Specification

The 2-Bromobutanenitrile has CAS registry number 41929-78-6. This chemical's molecular formula is C4H6BrN and molecular weight is 148.00114. What's more, its systematic name is called 2-Bromobutanenitrile.

Physical properties about 2-Bromobutanenitrile are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 98; (8)ACD/KOC (pH 7.4): 98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 28.184 cm3; (15)Molar Volume: 101.504 cm3; (16)Surface Tension: 36.277 dyne/cm; (17)Density: 1.458 g/cm3; (18)Flash Point: 44.032 °C; (19)Enthalpy of Vaporization: 38.612 kJ/mol; (20)Boiling Point: 149.195 °C at 760 mmHg; (21)Vapour Pressure: 4.073 mmHg at 25 °C.

Preparation: this chemical is prepared by 2-Bromo-butyric acid amide. The reaction needs reagent P2O5. The yield is about 76 %.

Uses of 2-Bromobutanenitrile: it is used to produce other chemicals. For example, it is used to produce (1-Cyano-propyl)-phosphonic acid diethyl ester. The yield is about 77 %.

You can still convert the following datas into molecular structure:
(1) SMILES: BrC(CC)C#N
(2) InChI: InChI=1/C4H6BrN/c1-2-4(5)3-6/h4H,2H2,1H3
(3) InChIKey: CIBGXJVJPZCMFX-UHFFFAOYAM