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4394-05-2

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Basic Information
CAS No.: 4394-05-2
Name: NIXYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 4394-05-2 (NIXYLIC ACID)
Formula: C14H14N2O2
Molecular Weight: 242.277
Synonyms: Nicotinicacid, 2-(2,3-xylidino)- (7CI,8CI);2-(2,3-Xylidino)nicotinic acid;Nicotinicacid, 2-(2,3-dimethylanilino)-;Nixylic acid;UP 74;2-((2,3-Dimethylphenyl)amino)nicotinic Acid;3-pyridinecarboxylic acid, 2-[(2,3-dimethylphenyl)amino]-;
EINECS: 224-517-8
Density: 1.25 g/cm3
Melting Point: 248 °C
Boiling Point: 403.2 °C at 760 mmHg
Flash Point: 197.7 °C
PSA: 62.22000
LogP: 3.21320
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    nixylic acid

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    3-Pyridinecarboxylicacid, 2-[(2,3-dimethylphenyl)amino]-

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    Nixylic acid cas 4394-05-2

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    Nixylic acid cas 4394-05-2Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Nixylic acid, with the cas registry number 4394-05-2 and EINECS registry number 224-517-8, has the systematic name of 2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid. And the molecular formula of the chemical is C14H14N2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 9.95; (6)ACD/BCF (pH 7.4): 1.58; (7)ACD/KOC (pH 5.5): 39.81; (8)ACD/KOC (pH 7.4): 6.33; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 70.29 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 27.86×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 197.7 °C; (20)Enthalpy of Vaporization: 69.02 kJ/mol; (21)Boiling Point: 403.2 °C at 760 mmHg; (22)Vapour Pressure: 3.17E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cccnc2Nc1c(c(ccc1)C)C
(2)InChI: InChI=1/C14H14N2O2/c1-9-5-3-7-12(10(9)2)16-13-11(14(17)18)6-4-8-15-13/h3-8H,1-2H3,(H,15,16)(H,17,18)
(3)InChIKey: XEQIPELDMSEBJG-UHFFFAOYAF