PHTHALANILLIC ACID

The CAS register number of Benzoic acid,2-[(phenylamino)carbonyl]- is 4727-29-1. It also can be called as 2-Carboxybenzanilide and the IUPAC name about this chemical is 2-(phenylcarbamoyl)benzoic acid. The molecular formula about this chemical is C₁₄H₁₁NO₃ and the molecular weight is 241.24.

Physical properties about Benzoic acid,2-[(phenylamino)carbonyl]- are: (1)ACD/LogP: 1.75; (2)ACD/LogD (pH 5.5): -0.33; (3)ACD/LogD (pH 7.4): -1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.78; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å²; (12)Index of Refraction: 1.672; (13)Molar Refractivity: 67.75 cm³; (14)Molar Volume: 180.8 cm³; (15)Polarizability: 26.86x10^-24cm³; (16)Surface Tension: 62.7 dyne/cm; (17)Density: 1.334 g/cm³; (18)Flash Point: 170.7 °C; (19)Enthalpy of Vaporization: 63.75 kJ/mol; (20)Boiling Point: 358.6 °C at 760 mmHg; (21)Vapour Pressure: 9.1E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by phthalic acid anhydride and aniline. This reaction will need solvent of acetonitrile. The reaction time is 10 hours with reaction temperature of 40 °C. The yield is about 36%.

Uses of Benzoic acid,2-[(phenylamino)carbonyl]-: it can be used to produce N-phenyl-phthalimide. This reaction will need reagent of glacial acetic acid. The reaction time is 2 hours with reaction temperature of 80 °C. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1)c2ccccc2C(=O)O
(2)InChI: InChI=1/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
(3)InChIKey: DSUPUOGOCIFZBG-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
(5)Std. InChIKey: DSUPUOGOCIFZBG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	8837mg/kg (8837mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C218, 1991.