4-ACETAMIDO-2-METHYLBENZOIC ACID

The systematic name of Benzoic acid,4-(acetylamino)-2-methyl- is 4-(acetylamino)-2-methylbenzoic acid. With the CAS registry number 103204-69-9, it is also named as o-Toluic acid, 4-acetamido- (6CI). The product's categories are Aminoacid; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. Besides, this chemical is white or yellow powder, which should be stored in closed containers in a cool, dry warehouse away from oxidizing agents. In addition, its molecular formula is C₁₀H₁₁NO₃ and its molecular weight is 193.2.

The other characteristics of Benzoic acid,4-(acetylamino)-2-methyl- can be summarized as: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): -1.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.607; (13)Molar Refractivity: 52.27 cm³; (14)Molar Volume: 151.3 cm³; (15)Surface Tension: 54.3 dyne/cm; (16)Density: 1.276 g/cm³; (17)Flash Point: 208.9 °C; (18)Melting Point: 237-242 °C; (19)Enthalpy of Vaporization: 71.26 kJ/mol; (20)Boiling Point: 421.9 °C at 760 mmHg; (21)Vapour Pressure: 7.18E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1ccc(cc1C)NC(=O)C
(2)InChI: InChI=1/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
(3)InChIKey: AQPDTYYKDYMCTH-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
(5)Std. InChIKey: AQPDTYYKDYMCTH-UHFFFAOYSA-N