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1-Propanone,1-(2,5-difluorophenyl)-

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Name

1-Propanone,1-(2,5-difluorophenyl)-

EINECS 249-445-4
CAS No. 29112-90-1 Density 1.166 g/cm3
PSA 17.07000 LogP 2.55750
Solubility N/A Melting Point N/A
Formula C9H8F2O Boiling Point 210.6 °C at 760 mmHg
Molecular Weight 170.156 Flash Point 78.8 °C
Transport Information N/A Appearance N/A
Safety 26-36-36/37 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 29112-90-1 (2',5'-DIFLUOROPROPIOPHENONE) Hazard Symbols IrritantXi
Synonyms

Propiophenone,2',5'-difluoro- (8CI);1-(2,5-difluorophenyl)propan-1-one;1-Propanone, 1-(2,5-difluorophenyl)-;2',5'-Difluoropropiophenone;Propiophenone, 2',5'-difluoro-;

 

1-Propanone,1-(2,5-difluorophenyl)- Specification

The 1-Propanone,1-(2,5-difluorophenyl)-, with the CAS registry number 29112-90-1 and EINECS registry number 249-445-4, has the systematic name and IUPAC name of 1-(2,5-difluorophenyl)propan-1-one. It belongs to the product category of Miscellaneous. And the molecular formula of the chemical is C9H8F2O.

The characteristics of 1-Propanone,1-(2,5-difluorophenyl)- are as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.34; (6)ACD/BCF (pH 7.4): 19.34; (7)ACD/KOC (pH 5.5): 290.07; (8)ACD/KOC (pH 7.4): 290.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 40.9 cm3; (15)Molar Volume: 145.8 cm3; (16)Polarizability: 16.21×10-24cm3; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 78.8 °C; (20)Enthalpy of Vaporization: 44.69 kJ/mol; (21)Boiling Point: 210.6 °C at 760 mmHg; (22)Vapour Pressure: 0.191 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1cc(F)ccc1F)CC
(2)InChI: InChI=1/C9H8F2O/c1-2-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
(3)InChIKey: BXLHXHGCQFJTLA-UHFFFAOYAJ

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