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52771-99-0

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Basic Information
CAS No.: 52771-99-0
Name: 5-Nitro-1,3-dihydroisobenzofuran
Article Data: 6
Molecular Structure:
Molecular Structure of 52771-99-0 (5-Nitro-1,3-dihydroisobenzofuran)
Formula: C8H7NO3
Molecular Weight: 165.148
Synonyms: 5-Nitrophthalan;5-NITRO-1,3-DIHYDROISOBENZOFURAN;
Density: 1.360g/cm3
Melting Point: 90-92 ºC
Boiling Point: 298 ºC
Flash Point: 155 ºC
PSA: 55.05000
LogP: 2.14820
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Specification

The 5-Nitro-1,3-dihydroisobenzofuran with cas registry number of 52771-99-0, its systematic name is 5-nitro-1,3-dihydro-2-benzofuran. And it is also called 5-Nitro-1,3-dihydro-2-benzofuran; Isobenzofuran, 1,3-dihydro-5-nitro-.

Physical properties about this chemical are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.27; (6)ACD/BCF (pH 7.4): 9.27; (7)ACD/KOC (pH 5.5): 171.34; (8)ACD/KOC (pH 7.4): 171.34; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 41.96 cm3; (15)Molar Volume: 121.4 cm3; (16)Polarizability: 16.63×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Enthalpy of Vaporization: 51.67 kJ/mol; (19)Vapour Pressure: 0.00226 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:[O-][N+](=O)c1ccc2COCc2c1; (2)InChI:InChI=1/C8H7NO3/c10-9(11)8-2-1-6-4-12-5-7(6)3-8/h1-3H,4-5H2; (3)InChIKey:VZIBAMYIHSHADC-UHFFFAOYAL; (4)Std. InChI:InChI=1S/C8H7NO3/c10-9(11)8-2-1-6-4-12-5-7(6)3-8/h1-3H,4-5H2; (5)Std. InChIKey:VZIBAMYIHSHADC-UHFFFAOYSA-N.