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7601-99-2

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Basic Information
CAS No.: 7601-99-2
Name: BROMODIFLUOROACETONITRILE
Molecular Structure:
Molecular Structure of 7601-99-2 (BROMODIFLUOROACETONITRILE)
Formula: C2BrF2N
Molecular Weight: 155.93
Synonyms: Acetonitrile,bromodifluoro- (8CI,9CI);Bromodifluoroacetonitrile;
Density: 1.972 g/cm3
Boiling Point: 10.5 °C at 760 mmHg
Hazard Symbols: ToxicT
PSA: 23.79000
LogP: 1.49768
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Specification

The Acetonitrile,2-bromo-2,2-difluoro- is an organic compound with the formula C2BrF2N. The systematic name of this chemical is bromo(difluoro)acetonitrile. With the CAS registry number 7601-99-2, it is also named as 2-Bromo-2,2-difluoroacetonitrile.

Physical properties about Acetonitrile,2-bromo-2,2-difluoro- are: (1)ACD/LogP: 1.70; (2)ACD/LogD (pH 5.5): 1.7; (3)ACD/LogD (pH 7.4): 1.7; (4)ACD/BCF (pH 5.5): 11.61; (5)ACD/BCF (pH 7.4): 11.61; (6)ACD/KOC (pH 5.5): 201.26; (7)ACD/KOC (pH 7.4): 201.26; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.402; (11)Molar Refractivity: 19.25 cm3; (12)Molar Volume: 79 cm3; (13)Polarizability: 7.63×10-24cm3; (14)Surface Tension: 30.8 dyne/cm; (15)Density: 1.972 g/cm3; (16)Enthalpy of Vaporization: 25.84 kJ/mol; (17)Boiling Point: 10.5 °C at 760 mmHg; (18)Vapour Pressure: 1300 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(F)(F)C#N
(2)InChI: InChI=1/C2BrF2N/c3-2(4,5)1-6
(3)InChIKey: PWSYCGWXKUPFKT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C2BrF2N/c3-2(4,5)1-6
(5)Std. InChIKey: PWSYCGWXKUPFKT-UHFFFAOYSA-N