3-Nitrophthalic acid CAS NO.603-11-2

1. Introduction of3-Nitrophthalic acid

The 3-Nitrophthalic acid, with its CAS NO603-11-2, is a kind ofWhite to off-white crystalline powder

1. Introduction of 3-Nitrophthalic acid

The 3-Nitrophthalic acid, with its CAS NO 603-11-2, is a kind of White to off-white crystalline powder. It has synonyms of Phthalic acid, 3-nitro- (6CI,7CI,8CI) 3-Nitro-1,2-benzenedicarboxylic acid. 3-Nitrophthalic acid should be stored in shady cool warehouse.
 

2. Properties of 3-Nitrophthalic acid

(1) ACD/LogP: 0.887   (2) ACD/LogD (pH 5.5): -3.12  (3) ACD/LogD (pH 7.4): -3.26
(4) ACD/BCF (pH 5.5): 1.00   (5) ACD/BCF (pH 7.4): 1.00
(6) ACD/KOC (pH 5.5): 1.00   (7) ACD/KOC (pH 7.4): 1.00 (8) #H bond acceptors: 7 

(9) #H bond donors: 2   (10) #Freely Rotating Bonds: 3   (11) Polar Surface Area: 120.42  2
(12) Index of Refraction: 1.66   (13) Molar Refractivity: 46.658 cm3
(14) Molar Volume: 126.334 cm3  (15) Polarizability: 18.497 10-24cm3
(16) Surface Tension: 88.068000793457 dyne/cm   (17) Density: 1.671 g/cm3
(18) Flash Point: 199.354 °C   (19) Enthalpy of Vaporization: 73.626 kJ/mol
(20) Boiling Point: 441.297 °C at 760 mmHg
 

3. Structure descriptors of 3-Nitrophthalic acid

IUPAC Name: 3-nitrophthalic acid

InChI: InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,
11)(H,12,13)

InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N

Canonical SMILES : C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)C(=O)O