CAS No.13067-19-1,3',4'-METHYLENEDIOXYACETANILIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13067-19-1
Name:	3',4'-METHYLENEDIOXYACETANILIDE
Article Data:	43

Formula:	C₉H₉NO₃
Molecular Weight:	179.175
Synonyms:	Acetanilide,3',4'-(methylenedioxy)- (7CI,8CI);1-Acetamido-3,4-(methylenedioxy)benzene;3,4-Methylenedioxyacetanilide;3',4'-(Methylenedioxy)acetanilide;N-(1,3-Benzodioxol-5-yl)acetamide;N-(Benzo[d][1,3]dioxol-5-yl)acetamide;NSC159113;N-1,3-Benzodioxol-5-ylacetamide;Enamine_002032;AC1L40CM;
Density:	1.34 g/cm³
Boiling Point:	367.4 °C at 760 mmHg
Flash Point:	176 °C
PSA:	47.56000
LogP:	1.44670

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Specification

The Acetamide,N-1,3-benzodioxol-5-yl- with CAS registry number of 13067-19-1 is also known as 1-Acetamido-3,4-(methylenedioxy)benzene. The IUPAC name is N-(1,3-Benzodioxol-5-yl)acetamide. In addition, the formula is C₉H₉NO₃ and the molecular weight is 179.17.

Physical properties about Acetamide,N-1,3-benzodioxol-5-yl- are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.61; (6)ACD/BCF (pH 7.4): 5.61; (7)ACD/KOC (pH 5.5): 119.61; (8)ACD/KOC (pH 7.4): 119.61; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.77Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 46.68 cm³; (15)Molar Volume: 133.6 cm³; (16)Polarizability: 18.5×10^-24cm³; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 176 °C; (20)Enthalpy of Vaporization: 61.39 kJ/mol; (21)Boiling Point: 367.4 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-05 mmHg at 25 °C.

Preparation of Acetamide,N-1,3-benzodioxol-5-yl-: it is prepared by reaction of Benzo[1,3]dioxol-5-ylamine with Acetyl chloride. The reaction needs reagent NaHCO₃, solvents CHCl₃ and H₂O at ambient temperature. The yield is about 42%.

Acetamide,N-1,3-benzodioxol-5-yl- is prepared by reaction of Benzo[1,3]dioxol-5-ylamine with Acetyl chloride.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Nc1ccc2OCOc2c1)C
2. InChI: InChI=1/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
3. InChIKey: CGLCDOZYDURWIG-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
5. Std. InChIKey: CGLCDOZYDURWIG-UHFFFAOYSA-N

The toxicity data is as follows:

mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)	European Patent Application. Vol. #0052887,
mouse	LD50	oral	660mg/kg (660mg/kg)	European Patent Application. Vol. #0052887,
rat	LD50	intraperitoneal	410mg/kg (410mg/kg)	European Patent Application. Vol. #0052887,
rat	LD50	oral	1gm/kg (1000mg/kg)	European Patent Application. Vol. #0052887,