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82780-78-7

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Basic Information
CAS No.: 82780-78-7
Name: 4-Methoxy-2-nitro-1-(phenylmethoxy)benzene
Molecular Structure:
Molecular Structure of 82780-78-7 (4-Methoxy-2-nitro-1-(phenylmethoxy)benzene)
Formula: C14H13NO4
Molecular Weight: 259.262
Synonyms: 1-(Benzyloxy)-4-methoxy-2-nitrobenzene;Benzene, 4-methoxy-2-nitro-1-(phenylmethoxy)-;
Density: 1.234 g/cm3
Boiling Point: 428.1 °C at 760 mmHg
Flash Point: 191 °C
PSA: 64.28000
LogP: 3.70560
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Specification

The systematic name of 4-Methoxy-2-nitro-1-(phenylmethoxy)benzene is 1-(benzyloxy)-4-methoxy-2-nitrobenzene. With the CAS registry number 82780-78-7, it is also named as Benzene, 4-methoxy-2-nitro-1-(phenylmethoxy)-. In addition, its molecular formula is C14H13NO4 and its molecular weight is 259.26.

The other characteristics of 4-Methoxy-2-nitro-1-(phenylmethoxy)benzene can be summarized as: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 352.87; (6)ACD/BCF (pH 7.4): 352.87; (7)ACD/KOC (pH 5.5): 2318.38; (8)ACD/KOC (pH 7.4): 2318.38; (9)H bond acceptors: 5; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.28 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 70.64 cm3; (15)Molar Volume: 209.9 cm3; (16)Polarizability: 28×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.234 g/cm3; (19)Flash Point: 191 °C; (20)Enthalpy of Vaporization: 65.67 kJ/mol; (21)Boiling Point: 428.1 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=N(=O)c2cc(ccc2OCc1ccccc1)OC
(2)InChI:InChI=1/C14H13NO4/c1-18-12-7-8-14(13(9-12)15(16)17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
(3)InChIKey:AQXBISNAILQFMY-UHFFFAOYAY