3-(4-AMINOPHENYL)PROPIONIC ACID

The Benzenepropanoic acid,4-amino- with CAS registry number of 2393-17-1 is also known as b-(4-Aminophenyl)propionic acid. The IUPAC name is 3-(4-Aminophenyl)propanoic acid. It belongs to product categories of Aromatic Propionic Acids. Its EINECS registry number is 219-245-1. In addition, the formula is C₉H₁₁NO₂ and the molecular weight is 165.19. This chemical is a cream-colored solid that insoluble in water. It may cause inflammation to the skin or other mucous membranes and should be sealed in cool, dry place away from oxidants.

Physical properties about Benzenepropanoic acid,4-amino- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.63; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 46.23 cm³; (14)Molar Volume: 135.6 cm³; (15)Surface Tension: 56.1 dyne/cm; (16)Density: 1.217 g/cm³; (17)Flash Point: 166.1 °C; (18)Enthalpy of Vaporization: 62.86 kJ/mol; (19)Boiling Point: 351 °C at 760 mmHg; (20)Vapour Pressure: 1.57E-05 mmHg at 25 °C.

Preparation of Benzenepropanoic acid,4-amino-: it is prepared by reaction of 3t-(4-nitro-phenyl)-acrylic acid. The reaction needs reagents H₂, catalyst 10 percent Pd/C and solvent methanol with reaction pressure of 2068.59 for 1 hour. The yield is about 91%.

Uses of Benzenepropanoic acid,4-amino-: it is used to produce 2-[4-(2-carboxy-ethyl)-phenylamino]-benzoic acid by reaction with 2-chloro-benzoic acid. The reaction occurs with reagents K₂CO₃, Cu and solvent dimethylformamide at the temperature of 140-145 °C for 3.5 hours. The yield is about 38%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)N
2. InChI: InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)
3. InChIKey: WXOHKMNWMKZMND-UHFFFAOYSA-N