CAS No.22227-59-4,2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22227-59-4
Name:	2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
Article Data:	8

Formula:	C₈H₃ClF₃NO₄
Molecular Weight:	269.564
Synonyms:	m-Toluic acid, 6-chloro-α,α,α-trifluoro-5-nitro- (8CI);
Density:	1.693 g/cm³
Boiling Point:	329.836 °C at 760 mmHg
Flash Point:	153.28 °C
PSA:	83.12000
LogP:	3.48840

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Specification

The 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid, with the CAS registry number 22227-59-4, is also known as m-Toluic acid, 6-chloro-α,α,α-trifluoro-5-nitro- (8CI). This chemical's molecular formula is C₈H₃ClF₃NO₄ and molecular weight is 269.56. What's more, its systematic name is 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid.

Physical properties of 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid are: (1)ACD/LogP: 2.987; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.11; (4)ACD/LogD (pH 7.4): -0.16; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.12 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 49.603 cm³; (15)Molar Volume: 159.266 cm³; (16)Polarizability: 19.664×10^-24cm³; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.693 g/cm³; (19)Flash Point: 153.28 °C; (20)Enthalpy of Vaporization: 60.417 kJ/mol; (21)Boiling Point: 329.836 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)O)c1Cl)C(F)(F)F
(2)Std. InChI: InChI=1S/C8H3ClF3NO4/c9-6-4(7(14)15)1-3(8(10,11)12)2-5(6)13(16)17/h1-2H,(H,14,15)
(3)Std. InChIKey: PSRPKTROFCUEOD-UHFFFAOYSA-N