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40655-37-6

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Basic Information
CAS No.: 40655-37-6
Name: N-[4-(1,1-dimethylethyl)-2-nitrophenyl]acetamide
Article Data: 11
Molecular Structure:
Molecular Structure of 40655-37-6 (N-[4-(1,1-dimethylethyl)-2-nitrophenyl]acetamide)
Formula: C12H16N2O3
Molecular Weight: 236.271
Synonyms: Acetanilide,4'-tert-butyl-2'-nitro- (6CI);4'-tert-Butyl-2'-nitroacetanilide;N-[4-(1,1-Dimethylethyl)-2-nitrophenyl]acetamide;NSC 98373;
EINECS: 255-023-0
Density: 1.175 g/cm3
Boiling Point: 385.2 °C at 760 mmHg
Flash Point: 186.8 °C
PSA: 74.92000
LogP: 3.44690
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Specification

This chemical is called Acetamide, N-[4-(1,1-dimethylethyl)-2-nitrophenyl]-, and its systematic name is N-(4-tert-butyl-2-nitrophenyl)acetamide. With the molecular formula of C12H16N2O3, its molecular weight is 236.27. The CAS registry number of this chemical is 40655-37-6.

Other characteristics of the Acetamide, N-[4-(1,1-dimethylethyl)-2-nitrophenyl]- can be summarised as followings: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 65.03; (6)ACD/BCF (pH 7.4): 65.03; (7)ACD/KOC (pH 5.5): 690.95; (8)ACD/KOC (pH 7.4): 690.95; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.13 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 65.45 cm3; (15)Molar Volume: 201 cm3; (16)Polarizability: 25.94×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 186.8 °C; (20)Enthalpy of Vaporization: 63.4 kJ/mol; (21)Boiling Point: 385.2 °C at 760 mmHg; (22)Vapour Pressure: 3.87E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1c(ccc(c1)C(C)(C)C)NC(=O)C
2.InChI: InChI=1/C12H16N2O3/c1-8(15)13-10-6-5-9(12(2,3)4)7-11(10)14(16)17/h5-7H,1-4H3,(H,13,15)
3.InChIKey: ZKEOXGOYGVYZJN-UHFFFAOYAZ