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Benzoic acid,2-[(phenylmethyl)amino]-

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Benzoic acid,2-[(phenylmethyl)amino]-

EINECS 229-572-1
CAS No. 6622-55-5 Density 1.247 g/cm3
PSA 49.33000 LogP 3.06990
Solubility N/A Melting Point 177-179 °C
Formula C14H13NO2 Boiling Point 409.5 °C at 760 mmHg
Molecular Weight 227.263 Flash Point 201.4 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 6622-55-5 (N-BENZYLANTHRANILIC ACID) Hazard Symbols IrritantXi

Anthranilicacid, N-benzyl- (7CI,8CI);2-(Benzylamino)benzoic acid;2-(N-Benzylamino)benzoic acid;2-(Phenylmethylamino)benzoic acid;N-Benzyl-o-aminobenzoic acid;N-Benzylanthranilic acid;NSC 54454;NSC 54640;

Article Data 31

Benzoic acid,2-[(phenylmethyl)amino]- Specification

The CAS register number of Benzoic acid,2-[(phenylmethyl)amino]- is 6622-55-5. It also can be called as 2-(N-Benzylamino)benzoic acid and the systematic name about this chemical is 2-(benzylamino)benzoic acid. The molecular formula about this chemical is C14H13NO2 and the molecular weight is 227.26. It belongs to the following product categories which include Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts and so on.

Physical properties about Benzoic acid,2-[(phenylmethyl)amino]- are: (1)ACD/LogP: 4.01; (2)ACD/LogD (pH 5.5): 2.42; (3)ACD/LogD (pH 7.4): 1.02; (4)ACD/BCF (pH 5.5): 16.94; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 93.48; (7)ACD/KOC (pH 7.4): 3.73; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.66; (13)Molar Refractivity: 67.27 cm3; (14)Molar Volume: 182.1 cm3; (15)Polarizability: 26.67x10-24cm3; (16)Surface Tension: 57 dyne/cm; (17)Density: 1.247 g/cm3; (18)Flash Point: 201.4 °C; (19)Enthalpy of Vaporization: 69.77 kJ/mol; (20)Boiling Point: 409.5 °C at 760 mmHg; (21)Vapour Pressure: 1.93E-07 mmHg at 25 °C.

Preparation: this chemical can be prepared by benzylamine and 2-chloro-benzoic acid. This reaction needs catalytic agent of CuI. This reaction will need reagent of K3PO4, ethylene glycol and solvent of butan-1-ol. The reaction time is 72 hours with reaction temperature of 100 °C. The yield is about 48%.

Uses of Benzoic acid,2-[(phenylmethyl)amino]-: it can be used to produce 5,11-dibenzyl-5H,11H-dibenzo[b,f][1,5]diazocine-6,12-dione. This reaction will need reagent of POCl3. The reaction time is 24 hours with reaction temperature of 120 °C. The yield is about 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccccc2NCc1ccccc1
(2)InChI: InChI=1/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
(4)Std. InChI: InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)

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