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| CAS No.: | 85-72-3 |
|---|---|
| Name: | N-M-TOLYLPHTHALAMIC ACID |
| Molecular Structure: | |
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| Formula: | C15H13NO3 |
| Molecular Weight: | 255.273 |
| Synonyms: | Phthalanilicacid, 3'-methyl- (6CI,7CI,8CI);3'-Methylphthalanilic acid;Duraset;Duraset20W;N-m-Tolylphthalamic acid;NSC 522078;Oraset;Tomaset;Phthalanilic acid, 3'-methyl-;N-m-Tolylphthalaminic acid;2-(((3-Methylphenyl)amino)carbonyl)benzoic acid;2-[(3-Methylphenyl)carbamoyl]benzoic acid; |
| EINECS: | 201-626-9 |
| Density: | 1.295 g/cm3 |
| Melting Point: | 150 ºC |
| Boiling Point: | 371 °C at 760 mmHg |
| Flash Point: | 178.2 °C |
| Hazard Symbols: | Xi,N |
| Risk Codes: | 36-50 |
| Safety: | 26-61 |
| PSA: | 66.40000 |
| LogP: | 3.01850 |
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Specification
The Benzoic acid,2-[[(3-methylphenyl)amino]carbonyl]-, with the CAS registry number 85-72-3, is also known as N-m-Tolylphthalaminic acid. Its EINECS number is 201-626-9. This chemical's molecular formula is C15H13NO3 and molecular weight is 255.27. What's more, its systematic name is 2-[(3-methylphenyl)carbamoyl]benzoic acid. Its classification codes are: (1)Agricultural Chemical; (2)Growth regulator / Fertilizer.
Physical properties of Benzoic acid,2-[[(3-methylphenyl)amino]carbonyl]- are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 72.58 cm3; (15)Molar Volume: 197.1 cm3; (16)Polarizability: 28.77×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.295 g/cm3; (19)Flash Point: 178.2 °C; (20)Enthalpy of Vaporization: 65.2 kJ/mol; (21)Boiling Point: 371 °C at 760 mmHg; (22)Vapour Pressure: 3.68E-06 mmHg at 25°C.
Uses of Benzoic acid,2-[[(3-methylphenyl)amino]carbonyl]-: it can be used to produce 3-methyl-5H-dibenzo[b,e]azepine-6,11-dione at the temperature of 95 - 100 °C. It will need reagent PPA with the reaction time of 2 hours. The yield is about 65%.
![Benzoic acid,2-[[(3-methylphenyl)amino]carbonyl]- can be used to produce 3-methyl-5H-dibenzo[b,e]azepine-6,11-dione at the temperature of 95 - 100 °C](/UserFilesUpload/Uses of Benzoic acid,2-[[(3-methylphenyl)amino]carbonyl]-.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(ccc1)C)c2ccccc2C(=O)O
(2)InChI: InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
(3)InChIKey: AZPJXONNBLOZFE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 5230mg/kg (5230mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C305, 1991. |