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CAS No.: | 103204-69-9 |
---|---|
Name: | 4-ACETAMIDO-2-METHYLBENZOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C10H11NO3 |
Molecular Weight: | 193.202 |
Synonyms: | o-Toluicacid, 4-acetamido- (6CI);4-(Acetylamino)-2-methylbenzoic acid;4-Acetamido-2-methylbenzoic acid; |
Density: | 1.276 g/cm3 |
Melting Point: | 237-242 °C |
Boiling Point: | 421.9 °C at 760 mmHg |
Flash Point: | 208.9 °C |
Appearance: | White or yellow powder |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 66.40000 |
LogP: | 1.72460 |
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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