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Ethanone,1-(4-bromo-2-nitrophenyl)- (90004-94-7)

Identification
Name:Ethanone,1-(4-bromo-2-nitrophenyl)-
Synonyms:Acetophenone,4'-bromo-2'-nitro- (7CI);4'-Bromo-2'-nitroacetophenone;
CAS:90004-94-7
Molecular Formula: C8H6BrNO3
Molecular Weight: 244.04
InChI: InChI=1/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
Molecular Structure: (C8H6BrNO3) Acetophenone,4'-bromo-2'-nitro- (7CI);4'-Bromo-2'-nitroacetophenone;
Properties
Flash Point: 163°C
Boiling Point: 345.9°C at 760 mmHg
Density:1.637
Refractive index:1.593
Specification:

The IUPAC name of 4'-Bromo-2'-nitroacetophenone is 2-bromo-1-(4-nitrophenyl)ethanone. With the CAS registry number 90004-94-7, it is also named as 1-(4-Bromo-2-nitrophenyl)ethanone. In addition, its molecular formula is C8H6BrNO3 and its molecular weight is 244.04.

The other characteristics of 4'-Bromo-2'-nitroacetophenone can be summarized as: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 14.97; (6)ACD/BCF (pH 7.4): 14.97; (7)ACD/KOC (pH 5.5): 241.42; (8)ACD/KOC (pH 7.4): 241.42; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 50.51 cm3; (14)Molar Volume: 148.9 cm3; (15)Surface Tension: 51.1 dyne/cm; (16)Density: 1.637 g/cm3; (17)Flash Point: 163 °C; (18)Melting point: 70 °C; (19)Enthalpy of Vaporization: 59 kJ/mol; (20)Boiling Point: 345.9 °C at 760 mmHg; (21)Vapour Pressure: 5.97E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(C)c1ccc(Br)cc1N(=O)=O
(2)InChI:InChI=1/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
(3)InChIKey:NZUHVXSDFZFAFX-UHFFFAOYAE
(4)Std. InChI:InChI=1S/C8H6BrNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
(5)Std. InChIKey:NZUHVXSDFZFAFX-UHFFFAOYSA-N

Flash Point: 163°C
Safety Data
 

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