BENZYL ANTHRANILATE

The Benzoic acid, 2-amino-,phenylmethyl ester, with the CAS registry number 82185-41-9 and EINECS registry number 279-911-2, has the systematic name and IUPAC name of benzyl 2-aminobenzoate. It is a kind of irritant chemical, and the molecular formula of the chemical is C₁₄H₁₃NO₂.

The characteristics of Benzoic acid, 2-amino-,phenylmethyl ester are as followings: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 464.41; (6)ACD/BCF (pH 7.4): 464.42; (7)ACD/KOC (pH 5.5): 2822.1; (8)ACD/KOC (pH 7.4): 2822.13; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 66.74 cm³; (15)Molar Volume: 190.3 cm³; (16)Polarizability: 26.46×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.194 g/cm³; (19)Flash Point: 215.1 °C; (20)Enthalpy of Vaporization: 62.34 kJ/mol; (21)Boiling Point: 375.8 °C at 760 mmHg; (22)Vapour Pressure: 7.57E-06 mmHg at 25°C. 

Preparation of Benzoic acid, 2-amino-,phenylmethyl ester: This chemical can be prepared by 1H-benzo[d][1,3]oxazine-2,4-dione and phenylmethanol. The reaction will need catalyst 4-dimethylaminopyridine, and the menstruum dimethylformamide. The reaction time is 2 hours with temperature of 60°C, and the yield is about 90%.

Uses of Benzoic acid, 2-amino-,phenylmethyl ester: It can react with 2,5-dimethoxy-tetrahydro-furan-2-carboxylic acid methyl ester to produce 1-(2-benzyloxycarbonyl-phenyl)-1H-pyrrole-2-carboxylic acid methyl ester. This reaction will need menstruum acetic acid. And the yield is about 76%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCc1ccccc1)c2ccccc2N
(2)InChI: InChI=1/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2
(3)InChIKey: ZHZPDMZPDWXVMJ-UHFFFAOYAO