CAS No.27022-97-5,2,5-DIMETHYL-3-NITROBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27022-97-5
Name:	2,5-DIMETHYL-3-NITROBENZOIC ACID

Formula:	C₉H₉NO₄
Molecular Weight:	195.175
Synonyms:	2,5-Dimethyl-3-nitrobenzoicacid;NSC 85207;
Density:	1.333 g/cm³
Boiling Point:	352.6 °C at 760 mmHg
Flash Point:	156 °C
PSA:	83.12000
LogP:	2.43300

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Specification

The Benzoic acid,2,5-dimethyl-3-nitro-, with the CAS registry number 27022-97-5, has the systematic name of 2,5-dimethyl-3-nitrobenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. And the molecular formula of the chemical is C₉H₉NO₄.

The characteristics of Benzoic acid,2,5-dimethyl-3-nitro- are as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.47; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 72.12 Å²; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 49.37 cm³; (14)Molar Volume: 146.3 cm³; (15)Polarizability: 19.57×10^-24cm³; (16)Surface Tension: 55.8 dyne/cm; (17)Density: 1.333 g/cm³; (18)Flash Point: 156 °C; (19)Enthalpy of Vaporization: 63.05 kJ/mol; (20)Boiling Point: 352.6 °C at 760 mmHg; (21)Vapour Pressure: 1.4E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)O)c1C)C
(2)InChI: InChI=1/C9H9NO4/c1-5-3-7(9(11)12)6(2)8(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
(3)InChIKey: CXGZFDGAQVAGHA-UHFFFAOYAJ