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Methanone,(2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)- (141627-42-1)

Identification
Name:Methanone,(2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)-
Synonyms:2-(n-Butyl)-3-(4-methoxybenzoyl)-5-nitrobenzofuran;2-Butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran
CAS:141627-42-1
Molecular Formula: C20H19NO5
Molecular Weight: 353.37
InChI: InChI=1/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
Molecular Structure: (C20H19NO5) 2-(n-Butyl)-3-(4-methoxybenzoyl)-5-nitrobenzofuran;2-Butyl-3-(4-methoxybenzoyl)-5-nitrobenzofuran
Properties
Flash Point: 537.726 °C at 760 mmHg
Boiling Point: 537.726 °C at 760 mmHg
Density:1.235 g/cm3
Refractive index:1.603
Appearance:Off-white crystalline
Specification:

The systematic name of (2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone is (2-butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanone. With the CAS registry number 141627-42-1, it is also named as Methanone,(2-butyl-5-nitro-3-benzofuranyl)(4-methoxyphenyl)-. The product's category is API. In addition, its molecular formula is C20H19NO5 and molecular weight is 353.37.

The other characteristics of (2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone can be summarized as: (1)ACD/LogP: 5.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 8421; (6)ACD/BCF (pH 7.4): 8421; (7)ACD/KOC (pH 5.5): 22457; (8)ACD/KOC (pH 7.4): 22457; (9)H bond acceptors: 6; (10)H bond donors: 0; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 85.26 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 98.227 cm3; (15)Molar Volume: 286.133 cm3; (16)Polarizability: 38.94×10-24cm3; (17)Surface Tension: 47.973 dyne/cm; (18)Density: 1.235 g/cm3; (19)Flash Point: 279.007 °C; (20)Enthalpy of Vaporization: 81.472 kJ/mol; (21)Boiling Point: 537.726 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:COc1ccc(cc1)C(=O)c2c3cc(ccc3oc2CCCC)N(=O)=O
(2)InChI:InChI=1/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
(3)InChIKey:WYALRXZJYXWYGR-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
(5)Std. InChIKey:WYALRXZJYXWYGR-UHFFFAOYSA-N

Flash Point: 537.726 °C at 760 mmHg
Safety Data
 

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