Actarit

The Benzeneaceticacid, 4-(acetylamino)-, with the CAS registry number 18699-02-0, is also known as p-Acetamidophenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 242-511-3. This chemical's molecular formula is C₁₀H₁₁NO₃ and formula weight is 193.2. What's more, its IUPAC name is 2-(4-acetamidophenyl)acetic acid. Its Classification Code are: (1)Antirheumatic Agents; (2)Drug/Therapeutic Agent; (3)Reproductive Effect.

Physical properties of Benzeneaceticacid, 4-(acetylamino)- are: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.79; (4)ACD/LogD (pH 7.4): -2.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.64; (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: 1.604; (14)Molar Refractivity: 51.63 cm³; (15)Molar Volume: 149.9 cm³; (16)Surface Tension: 55.5 dyne/cm; (17)Density: 1.288 g/cm³; (18)Flash Point: 225.4 °C; (19)Enthalpy of Vaporization: 74.58 kJ/mol; (20)Boiling Point: 449.1 °C at 760 mmHg; (21)Vapour Pressure: 7.52E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-amino-phenyl)-acetic acid. This reaction will need reagent Na₂CO₃ and solvent ethanol, H₂O. The reaction time is 30 min. The yield is about 81%.

Use of Benzeneaceticacid, 4-(acetylamino)-: it can be used to produce (4-acetylamino-phenyl)-acetic acid vinyl ester by heating. It will need reagent Hg(OAc)₂, H₂SO₄ with reaction time of 6 hours. The yield is about 75%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1=CC=C(C=C1)CC(=O)O
(2)InChI: InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
(3)InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N 

The toxicity data is as follows: