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6312-86-3

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Basic Information
CAS No.: 6312-86-3
Name: 2-(3-nitrophenoxy)Benzoic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 6312-86-3 (2-(3-nitrophenoxy)Benzoic acid)
Formula: C13H9NO5
Molecular Weight: 259.218
Synonyms: Benzoicacid, o-(m-nitrophenoxy)- (6CI,8CI);NSC 40575;
Density: 1.405 g/cm3
Boiling Point: 410.5 °C at 760 mmHg
Flash Point: 202.1 °C
PSA: 92.35000
LogP: 3.60850
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Specification

The Benzoic acid, 2-(3-nitrophenoxy)-, with the CAS registry number 6312-86-3, is also known as Benzoicacid, o-(m-nitrophenoxy)- (6CI, 8CI). This chemical's molecular formula is C13H9NO5 and molecular weight is 259.21. What's more, its IUPAC name is 2-(3-Nitrophenoxy)benzoic acid.

Physical properties about Benzoic acid, 2-(3-nitrophenoxy)- are: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.6; (8)ACD/KOC (pH 7.4): 1.04; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 66.17 cm3; (15)Molar Volume: 184.3 cm3; (16)Polarizability: 26.23×10-24 cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.405 g/cm3; (19)Flash Point: 202.1 °C; (20)Enthalpy of Vaporization: 69.89 kJ/mol; (21)Boiling Point: 410.5 °C at 760 mmHg; (22)Vapour Pressure: 1.79E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cc(Oc1ccccc1C(=O)O)ccc2
(2) InChI: InChI=1/C13H9NO5/c15-13(16)11-6-1-2-7-12(11)19-10-5-3-4-9(8-10)14(17)18/h1-8H,(H,15,16)
(3) InChIKey: GMOXZMUNJIZOHU-UHFFFAOYAB