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2713-85-1

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Basic Information
CAS No.: 2713-85-1
Name: N-(4-FLUORO-PHENYL)-3-OXO-BUTYRAMIDE
Article Data: 31
Molecular Structure:
Molecular Structure of 2713-85-1 (N-(4-FLUORO-PHENYL)-3-OXO-BUTYRAMIDE)
Formula: C10H10FNO2
Molecular Weight: 195.193
Synonyms: N-(4-fluorophenyl)-3-oxobutanamide;Butanamide, N-(4-fluorophenyl)-3-oxo-;
Density: 1.244 g/cm3
Melting Point: 102 °C(Solv: water (7732-18-5))
Boiling Point: 369.9 °C at 760 mmHg
Flash Point: 177.5 °C
PSA: 46.17000
LogP: 1.81630
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Specification

The Butanamide,N-(4-fluorophenyl)-3-oxo-, with the CAS registry number 2713-85-1, has the systematic name and IUPAC name of N-(4-fluorophenyl)-3-oxobutanamide. And the molecular formula of the chemical is C10H10FNO2.

The characteristics of Butanamide,N-(4-fluorophenyl)-3-oxo- are as followings: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 5.12; (6)ACD/BCF (pH 7.4): 5.08; (7)ACD/KOC (pH 5.5): 112.01; (8)ACD/KOC (pH 7.4): 111.19; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 49.81 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 19.74×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 177.5 °C; (20)Enthalpy of Vaporization: 61.67 kJ/mol; (21)Boiling Point: 369.9 °C at 760 mmHg; (22)Vapour Pressure: 1.15E-05 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1ccc(F)cc1)CC(=O)C
(2)InChI: InChI=1/C10H10FNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
(3)InChIKey: PCGMZJHAOYYUHF-UHFFFAOYAF