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862574-71-8

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Basic Information
CAS No.: 862574-71-8
Name: 3-(2-CHLORO-6-FLUORO-PHENYL)-PROPIONALDEHYDE
Molecular Structure:
Molecular Structure of 862574-71-8 (3-(2-CHLORO-6-FLUORO-PHENYL)-PROPIONALDEHYDE)
Formula: C9H8ClFO
Molecular Weight: 186.613
Synonyms: 3-(2-Chloro-6-fluorophenyl)propionaldehyde;
Density: 1.226 g/cm3
Boiling Point: 234.038 °C at 760 mmHg
Flash Point: 95.343 °C
PSA: 17.07000
LogP: 2.61060
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Specification

The 3-(2-Chloro-6-fluoro-phenyl)-propionaldehyde, with the CAS registry number 862574-71-8, is also known as Benzenepropanal,2-chloro-6-fluoro-. Its molecular formula is C9H8ClFO and its systematic name is 3-(2-chloro-6-fluorophenyl)propanal.

Other characteristics of the 3-(2-Chloro-6-fluoro-phenyl)-propionaldehyde can be summarised as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.377; (4)ACD/LogD (pH 7.4): 2.377; (5)ACD/BCF (pH 5.5): 37.737; (6)ACD/BCF (pH 7.4): 37.737; (7)ACD/KOC (pH 5.5): 468.024; (8)ACD/KOC (pH 7.4): 468.024; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 45.511 cm3; (15)Molar Volume: 152.236 cm3; (16)Polarizability: 18.042×10-24cm3; (17)Surface Tension: 37.025 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 95.343 °C; (20)Enthalpy of Vaporization: 47.077 kJ/mol; (21)Boiling Point: 234.038 °C at 760 mmHg; (22)Vapour Pressure: 0.054 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: c1cc(c(c(c1)Cl)CCC=O)F
2.InChI: InChI=1/C9H8ClFO/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-6H,2-3H2
3.InChIKey: ZIHFMCKJCADUMG-UHFFFAOYAI