Product Name

  • Name

    4'-(Difluoromethoxy)acetanilide

  • EINECS
  • CAS No. 22236-11-9
  • Article Data7
  • CAS DataBase
  • Density 1.275 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H9F2NO2
  • Boiling Point 338.579 °C at 760 mmHg
  • Molecular Weight 201.173
  • Flash Point 158.567 °C
  • Transport Information
  • Appearance
  • Safety 26-36/37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 22236-11-9 (4'-(Difluoromethoxy)acetanilide)
  • Hazard Symbols IrritantXi
  • Synonyms p-Acetanisidide,a,a-difluoro- (8CI);N-(4-Difluoromethoxyphenyl)acetamide;4'-(Difluoromethoxy)acetanilide;
  • PSA 38.33000
  • LogP 2.31940

4'-(Difluoromethoxy)acetanilide Specification

The systematic name of 4'-(Difluoromethoxy)acetanilide is N-[4-(difluoromethoxy)phenyl]acetamide. With the CAS registry number 22236-11-9, it is also named as Acetamide,N-[4-(difluoromethoxy)phenyl]-. The product is the intermediate of Pantoprazole. In addition, its molecular formula is C9H9F2NO2 and molecular weight is 201.17.

The other characteristics of 4'-(Difluoromethoxy)acetanilide can be summarized as: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 118; (8)ACD/KOC (pH 7.4): 118; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 47.489 cm3; (15)Molar Volume: 157.791 cm3; (16)Polarizability: 18.826×10-24cm3; (17)Surface Tension: 35.105 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 158.567 °C; (20)Enthalpy of Vaporization: 58.195 kJ/mol; (21)Boiling Point: 338.579 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)Oc1ccc(cc1)NC(C)=O
(2)InChI: InChI=1/C9H9F2NO2/c1-6(13)12-7-2-4-8(5-3-7)14-9(10)11/h2-5,9H,1H3,(H,12,13) 
(3)InChIKey: YZAFOMJODXAJQD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9F2NO2/c1-6(13)12-7-2-4-8(5-3-7)14-9(10)11/h2-5,9H,1H3,(H,12,13)
(5)Std. InChIKey: YZAFOMJODXAJQD-UHFFFAOYSA-N

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