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100750-39-8

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Basic Information
CAS No.: 100750-39-8
Name: N-Acetyl-3-acetoxy-5-phenylpyrrole
Article Data: 3
Molecular Structure:
Molecular Structure of 100750-39-8 (N-Acetyl-3-acetoxy-5-phenylpyrrole)
Formula: C14H13NO3
Molecular Weight: 243.262
Synonyms: 1-Acetyl-5-phenyl-1H-pyrrol-3-yl acetate;
Density: 1.15 g/cm3
Melting Point: 55-57 °C
Boiling Point: 417.6 °C at 760 mmHg
Flash Point: 206.4 °C
Appearance: Orange solid
PSA: 48.30000
LogP: 2.74050
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Specification

The N-Acetyl-3-acetoxy-5-phenylpyrrole, with the CAS registry number 100750-39-8, belongs to the product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. This chemical's molecular formula is C14H13NO3 and molecular weight is 243.26. What's more, its systematic name is 1-Acetyl-5-phenyl-1H-pyrrol-3-yl acetate.

Physical properties of N-Acetyl-3-acetoxy-5-phenylpyrrole are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.88; (6)ACD/BCF (pH 7.4): 34.88; (7)ACD/KOC (pH 5.5): 442.37; (8)ACD/KOC (pH 7.4): 442.37; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 68.64 cm3; (15)Molar Volume: 211 cm3; (16)Polarizability: 27.21×10-24 cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 206.4 °C; (20)Enthalpy of Vaporization: 67.1 kJ/mol; (21)Boiling Point: 417.6 °C at 760 mmHg; (22)Vapour Pressure: 3.49E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)n2cc(OC(C)=O)cc2c1ccccc1
(2)InChI: InChI=1/C14H13NO3/c1-10(16)15-9-13(18-11(2)17)8-14(15)12-6-4-3-5-7-12/h3-9H,1-2H3
(3)InChIKey: WKSITCBIIIHVSF-UHFFFAOYAK