CAS No.54-59-1,N-(3-FLUOROPHENYL)ANTHRANILIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54-59-1
Name:	N-(3-FLUOROPHENYL)ANTHRANILIC ACID
Article Data:	9

Formula:	C₁₃H₁₀FNO₂
Molecular Weight:	231.226
Synonyms:	Anthranilicacid, N-(m-fluorophenyl)- (6CI,7CI,8CI);
Density:	1.342 g/cm³
Melting Point:	158 °C
Boiling Point:	372.1 °C at 760 mmHg
Flash Point:	178.8 °C
Hazard Symbols:	Xi
PSA:	49.33000
LogP:	3.34050

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Specification

The Benzoic acid,2-[(3-fluorophenyl)amino]-, with CAS registry number 54-59-1, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 2-[(3-fluorophenyl)amino]benzoic acid. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₁₃H₁₀FNO₂.

Physical properties of Benzoic acid,2-[(3-fluorophenyl)amino]-: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 45.97; (6)ACD/BCF (pH 7.4): 2.75; (7)ACD/KOC (pH 5.5): 162.87; (8)ACD/KOC (pH 7.4): 9.76; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 62.55 cm³; (15)Molar Volume: 172.2 cm³; (16)Polarizability: 24.79×10^-24cm³; (17)Surface Tension: 55.4 dyne/cm; (18)Density: 1.342 g/cm³; (19)Flash Point: 178.8 °C; (20)Enthalpy of Vaporization: 65.32 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 3.4E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc2cc(Nc1ccccc1C(=O)O)ccc2
(2)InChI: InChI=1/C13H10FNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
(3)InChIKey: HYZIDPAMLUKNIR-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C13H10FNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
(5)Std. InChIKey: HYZIDPAMLUKNIR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	362mg/kg (362mg/kg)		Medicina Experimentalis. Vol. 11, Pg. 389, 1964.