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Benzene,2-(bromomethyl)-1-methoxy-4-nitro-

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Name

Benzene,2-(bromomethyl)-1-methoxy-4-nitro-

EINECS 223-471-6
CAS No. 3913-23-3 Density 1.589g/cm3
PSA 55.05000 LogP 3.02150
Solubility N/A Melting Point 76-78 °C(lit.)
Formula C8H8BrNO3 Boiling Point 348.7 °C at 760 mmHg
Molecular Weight 246.06 Flash Point 164.7 °C
Transport Information N/A Appearance UN 3261
Safety 26-27-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 3913-23-3 (2-METHOXY-5-NITROBENZYL BROMIDE) Hazard Symbols CorrosiveC
Synonyms

Anisole,2-(bromomethyl)-4-nitro- (7CI,8CI);2-(Bromomethyl)-1-methoxy-4-nitrobenzene;2-(Bromomethyl)-4-nitroanisole;2-Methoxy-5-nitrobenzyl bromide;Koshlandreagent 2;Koshland reagent No. 2;Koshland reagent number 2;

Article Data 9

Benzene,2-(bromomethyl)-1-methoxy-4-nitro- Specification

The Benzene,2-(bromomethyl)-1-methoxy-4-nitro-, with CAS registry number 3913-23-3, has the systematic name of 2-(bromomethyl)-1-methoxy-4-nitrobenzene. Besides this, it is also called 2-Methoxy-5-nitrobenzyl bromide. Its classification code is Mutation data. And the chemical formula of this chemical is C8H8BrNO3. What's more, its EINECS is 223-471-6.

Physical properties of Benzene,2-(bromomethyl)-1-methoxy-4-nitro-: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.04; (6)ACD/BCF (pH 7.4): 70.04; (7)ACD/KOC (pH 5.5): 728.66; (8)ACD/KOC (pH 7.4): 728.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 52.12 cm3; (15)Molar Volume: 154.7 cm3; (16)Polarizability: 20.66×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.589 g/cm3; (19)Flash Point: 164.7 °C; (20)Enthalpy of Vaporization: 56.97 kJ/mol; (21)Boiling Point: 348.7 °C at 760 mmHg; (22)Vapour Pressure: 9.94E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by formaldehyde and 1-methoxy-4-nitro-benzene. This reaction will need reagents NaBr, CH3COOH, H2SO4. The yield is about42%.

Uses of Benzene,2-(bromomethyl)-1-methoxy-4-nitro-: it can be used to produce 2-methyl-4-nitro-anisole. This reaction will need reagent diethylzinc and solvents hexane, dimethylformamide. The reaction time is 1 hour(s) with reaction temperature of 25 ℃. The yield is about 56%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,2-(bromomethyl)-1-methoxy-4-nitro- may cause burns. 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. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(OC)c(c1)CBr
(2)InChI: InChI=1/C8H8BrNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3
(3)InChIKey: JRHMPHMGOGMNDU-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H8BrNO3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,5H2,1H3
(5)Std. InChIKey: JRHMPHMGOGMNDU-UHFFFAOYSA-N

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