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3447-53-8

Basic Information
CAS No.: 3447-53-8
Name: 4-(Difluoromethoxy)benzyl bromide
Article Data: 4
Molecular Structure:
Molecular Structure of 3447-53-8 (4-(Difluoromethoxy)benzyl bromide)
Formula: C8H7BrF2O
Molecular Weight: 237.044
Synonyms: Anisole,p-(bromomethyl)-a,a-difluoro- (7CI,8CI);1-Bromomethyl-4-difluoromethoxybenzene;4-(Difluoromethoxy)benzyl bromide;
Density: 1.537 g/cm3
Boiling Point: 237.9 °C at 760 mmHg
Flash Point: 117.3 °C
Solubility: Slightly soluble in water.
Hazard Symbols: CorrosiveC
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information: UN 1760
PSA: 9.23000
LogP: 3.18290
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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