CAS No.50766-86-4,3-Nitrobutyrophenone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	50766-86-4
Name:	3-Nitrobutyrophenone
Article Data:	7

Formula:	C₁₀H₁₁NO₃
Molecular Weight:	193.202
Synonyms:	Butyrophenone,3'-nitro- (6CI,7CI);NSC 210921;m-Nitrobutyrophenone;
Density:	1.165 g/cm³
Melting Point:	61 °C
Boiling Point:	271.6 °C at 760 mmHg
Flash Point:	112.7 °C
PSA:	62.89000
LogP:	3.10080

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Specification

The 3-Nitrobutyrophenone is an organi c compound with the formula C₁₀H₁₁NO₃. The IUPAC name of this chemical is 1-(3-nitrophenyl)butan-1-one. With the CAS registry number 50766-86-4, it is also named as 1-butanone, 1-(3-nitrophenyl)-. In addition, the molecular weight is 193.20.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.29; (6)ACD/BCF (pH 7.4): 51.29; (7)ACD/KOC (pH 5.5): 583; (8)ACD/KOC (pH 7.4): 583; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.89 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 52.09 cm³; (15)Molar Volume: 165.8 cm³; (16)Surface Tension: 44.1 dyne/cm; (17)Enthalpy of Vaporization: 50.99 kJ/mol; (18)Vapour Pressure: 0.00638 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 193.073893; (22)MonoIsotopic Mass: 193.073893; (23)Topological Polar Surface Area: 62.9; (24)Heavy Atom Count: 14; (25)Complexity: 222.

Uses of 3-Nitrobutyrophenone: It can react with methanol to get 3-nitro-benzoic acid methyl ester. This reaction needs reagent N,N-dimethylformamide dimethyl acetal by heating. The reaction time is 16 hours. The yield is 84%.

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(C(=O)CCC)ccc1
2. InChI:InChI=1/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3
3. InChIKey:HJLRYDBRORTQIU-UHFFFAOYAQ