3-(2,5-Difluorophenyl)-3-oxopropanenitrile supplier

Name
2,5-DIFLUOROBENZOYLACETONITRILE
EINECS
CAS No. 71682-96-7
Article Data2
CAS DataBase
Density 1.3 g/cm³
Solubility
Melting Point
Formula C₉H₅F₂NO
Boiling Point 303.6 °C at 760 mmHg
Molecular Weight 181.14
Flash Point 137.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Oxo-3-(2,5-difluorophenyl)propanenitrile;
PSA 40.86000
LogP 2.06118

3-(2,5-Difluorophenyl)-3-oxopropanenitrile Specification

This chemical is called 3-(2,5-Difluorophenyl)-3-oxopropanenitrile, and it can also be named as Benzenepropanenitrile,2,5-difluoro-β-oxo-. With the molecular formula of C₉H₅F₂NO, its molecular weight is 181.14. The CAS registry number of this chemical is 71682-96-7.

Other characteristics of the 3-(2,5-Difluorophenyl)-3-oxopropanenitrile can be summarised as followings: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/BCF (pH 5.5): 1.15; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.81; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 40.86 Å²; (12)Index of Refraction: 1.497; (13)Molar Refractivity: 40.81 cm³; (14)Molar Volume: 139.2 cm³; (15)Polarizability: 16.18×10^-24cm³; (16)Surface Tension: 42.1 dyne/cm; (17)Density: 1.3 g/cm³; (18)Flash Point: 137.4 °C; (19)Enthalpy of Vaporization: 54.4 kJ/mol; (20)Boiling Point: 303.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000918 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(CC#N)c1cc(F)ccc1F
2.InChI: InChI=1/C9H5F2NO/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-2,5H,3H2
3.InChIKey: MRKQEVHBBWQIAD-UHFFFAOYAX

Product Name

2,5-DIFLUOROBENZOYLACETONITRILE

3-(2,5-Difluorophenyl)-3-oxopropanenitrile Specification

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