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3163-07-3

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Basic Information
CAS No.: 3163-07-3
Name: 4-Nitroresorcinol
Article Data: 60
Molecular Structure:
Molecular Structure of 3163-07-3 (4-Nitroresorcinol)
Formula: C6H5NO4
Molecular Weight: 155.11
Synonyms: 4-nitrobenzene-1,3-diol;
EINECS: 221-616-8
Density: 1.58g/cm3
Melting Point: 122 °C
Boiling Point: 352.8 °C at 760 mmHg
Flash Point: 166.1 °C
Solubility: 8.13g/L(24.70 oC)
PSA: 86.28000
LogP: 1.52920
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Specification

The 4-Nitroresorcinol, with CAS registry number 3163-07-3, belongs to the following product category: Aromatic Phenols. It has the systematic name of 4-nitrobenzene-1,3-diol. And its IUPAC name is the same one. What's more, its EINECS is 221-616-8.

Physical properties of 4-Nitroresorcinol: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 1.53; (7)ACD/KOC (pH 5.5): 124.17; (8)ACD/KOC (pH 7.4): 31.71; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.28 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 36.56 cm3; (15)Molar Volume: 98.1 cm3; (16)Polarizability: 14.49×10-24cm3; (17)Surface Tension: 79.2 dyne/cm; (18)Enthalpy of Vaporization: 62.13 kJ/mol; (19)Vapour Pressure: 1.84E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(O)cc1O
(2)InChI: InChI=1/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
(3)InChIKey: CYEZXDVLBGFROE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H
(5)Std. InChIKey: CYEZXDVLBGFROE-UHFFFAOYSA-N