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Benzoic acid,2-[(phenylamino)carbonyl]-

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Name

Benzoic acid,2-[(phenylamino)carbonyl]-

EINECS N/A
CAS No. 4727-29-1 Density 1.334 g/cm3
PSA 66.40000 LogP 2.71010
Solubility N/A Melting Point 166oC-169oC(decompose)
Formula C14H11NO3 Boiling Point 358.6 °C at 760 mmHg
Molecular Weight 241.246 Flash Point 170.7 °C
Transport Information N/A Appearance White crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4727-29-1 (PHTHALANILLIC ACID) Hazard Symbols N/A
Synonyms

Phthalanilicacid (6CI,7CI,8CI);2-(Phenylcarbamoyl)benzoic acid;2-Carboxybenzanilide;2-[(Phenylamino)carbonyl]benzoic acid;Lemax;N-Phenylphthalamic acid;N-Phenylphthalamidic acid;NSC 26414;Nevirol;Phthalic acid monoanilide;Phthalic monoanilide;Phthalomonoanilide;o-(Phenylcarbamoyl)benzoic acid;

Article Data 53

Benzoic acid,2-[(phenylamino)carbonyl]- Specification

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.

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