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4-(Difluoromethoxy)benzyl bromide

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Name

4-(Difluoromethoxy)benzyl bromide

EINECS N/A
CAS No. 3447-53-8 Density 1.537 g/cm3
PSA 9.23000 LogP 3.18290
Solubility Slightly soluble in water. Melting Point N/A
Formula C8H7BrF2O Boiling Point 237.9 °C at 760 mmHg
Molecular Weight 237.044 Flash Point 117.3 °C
Transport Information UN 1760 Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3447-53-8 (4-(Difluoromethoxy)benzyl bromide) Hazard Symbols CorrosiveC
Synonyms

Anisole,p-(bromomethyl)-a,a-difluoro- (7CI,8CI);1-Bromomethyl-4-difluoromethoxybenzene;4-(Difluoromethoxy)benzyl bromide;

Article Data 4

4-(Difluoromethoxy)benzyl bromide Specification

The Benzene, 1-(bromomethyl)-4-(difluoromethoxy)-, with the CAS registry number of 3447-53-8, is also known as 4-(Difluoromethoxy)benzyl bromide and p-Difluoromethoxybenzylbromide. This chemical's molecular formula is C8H7BrF2O and molecular weight is 237.04. What's more, its IUPAC name is 1-(Bromomethyl)-4-(difluoromethoxy)benzene. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.

Physical properties about Benzene, 1-(bromomethyl)-4-(difluoromethoxy)- are: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 3.01; (5)ACD/BCF (pH 5.5): 114.99; (6)ACD/BCF (pH 7.4): 114.99; (7)ACD/KOC (pH 5.5): 1039.06; (8)ACD/KOC (pH 7.4): 1039.06; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 45.86 cm3; (15)Molar Volume: 154.2 cm3; (16)Surface Tension: 32.8 dyne/cm; (17)Density: 1.537 g/cm3; (18)Flash Point: 117.3 °C; (19)Enthalpy of Vaporization: 45.54 kJ/mol; (20)Boiling Point: 237.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0674 mmHg at 25 °C.

Preparation: this chemical is prepared by α, α-Difluoro-p-methylanisole. The reaction needs reagent Br2 and solvent CCl4. The reaction time is 30 minutes. Other conditions of this reaction are 1.)heating; 2.)irradiation. The yield is about 72 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-(4-Difluoromethoxy-benzyl)-2-formylamino-malonic acid diethyl ester at heating. This reaction needs reagent NaOC2H5. The reaction time is 3.5 hours.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: FC(F)Oc1ccc(cc1)CBr
(2) InChI: InChI=1/C8H7BrF2O/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4,8H,5H2
(3) InChIKey: IFNMJBFIRKAQBT-UHFFFAOYAZ

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