4-Nitrophenethyl bromide

The Benzene,1-(2-bromoethyl)-4-nitro-, with CAS registry number 5339-26-4, has the systematic name of 1-(2-bromoethyl)-4-nitrobenzene. This chemical is a kind of yellowish adhering crystals or crystalline powder. And the chemical formula of this chemical is C₈H₈BrNO₂. What's more, its EINECS is 226-271-7.

Physical properties of Benzene,1-(2-bromoethyl)-4-nitro-: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 81.75; (6)ACD/BCF (pH 7.4): 81.75; (7)ACD/KOC (pH 5.5): 813.89; (8)ACD/KOC (pH 7.4): 813.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 50.07 cm³; (15)Molar Volume: 147.2 cm³; (16)Polarizability: 19.85×10^-24cm³; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.562 g/cm³; (19)Flash Point: 141 °C; (20)Enthalpy of Vaporization: 52.84 kJ/mol; (21)Boiling Point: 309.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00115 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-bromo-ethyl)-benzene. This reaction will need reagent nitric acid. The reaction temperature is -70 ℃.

Uses of Benzene,1-(2-bromoethyl)-4-nitro-: it can be used to produce 1-nitro-4-vinyl-benzene. This reaction will need reagent NaH, HP(NHCH₂CH₂)₃N(1+)^.TfO(1-) and solvent CD₃CN. The reaction time is 1 hour(s). The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(2-bromoethyl)-4-nitro- irritates to eyes, respiratory system and skin. And this chemical may cause sensitization by skin contact. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCc1ccc(cc1)[N+]([O-])=O
(2)InChI: InChI=1/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
(3)InChIKey: NTURQZFFJDCTMZ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
(5)Std. InChIKey: NTURQZFFJDCTMZ-UHFFFAOYSA-N