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3,5-Dimethoxybenzyl chloride

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Name

3,5-Dimethoxybenzyl chloride

EINECS 624-645-8
CAS No. 6652-32-0 Density 1.13 g/cm3
PSA 18.46000 LogP 2.44260
Solubility N/A Melting Point 46-48 °C
Formula C9H11ClO2 Boiling Point 334.1 °C at 760 mmHg
Molecular Weight 186.638 Flash Point 113.5 °C
Transport Information UN 3261 Appearance N/A
Safety 26-27-28-36/37/39-45 Risk Codes 34-36/37
Molecular Structure Molecular Structure of 6652-32-0 (3,5-Dimethoxybenzyl chloride) Hazard Symbols CorrosiveC,IrritantXi
Synonyms

Toluene, a-chloro-3,5-dimethoxy- (7CI,8CI);1-(Chloromethyl)-3,5-dimethoxybenzene;3,5-Dimethoxybenzyl chloride;3,5-Dimethyloxybenzylchloride;

Article Data 29

3,5-Dimethoxybenzyl chloride Specification

The systematic name of 3,5-Dimethoxybenzyl chloride is 1-(chloromethyl)-3,5-dimethoxybenzene. With the CAS registry number 6652-32-0, it is also named as Benzene,1-(chloromethyl)-3,5-dimethoxy-. The product's categories are Miscellaneous; Methyl Halides; Phenyls & Phenyl-Het; Methyl Halides; Phenyls & Phenyl-Het. In addition, its molecular formula is C9H11ClO2 and molecular weight is 186.63.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.57; (6)ACD/BCF (pH 7.4): 27.57; (7)ACD/KOC (pH 5.5): 373.82; (8)ACD/KOC (pH 7.4): 373.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 49.37 cm3; (15)Molar Volume: 165.1 cm3; (16)Polarizability: 19.57×10-24cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 113.5 °C; (20)Melting point: 46-48 °C; (21)Enthalpy of Vaporization: 55.41 kJ/mol; (22)Boiling Point: 334.1 °C at 760 mmHg; (23)Vapour Pressure: 0.000254 mmHg at 25 °C.

Uses of 3,5-Dimethoxybenzyl chloride: it can react with hydrocyanic acid; sodium salt to get (3,5-dimethoxy-phenyl)-acetonitrile.



This reaction needs ethanol and H2O by heating for 4 hours. The yield is 93 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. It also irritates to eyes and respiratory system. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, you should take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCc1cc(OC)cc(OC)c1
(2)InChI: InChI=1/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
(3)InChIKey: CCAWDIFJOBKBSE-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
(5)Std. InChIKey: CCAWDIFJOBKBSE-UHFFFAOYSA-N

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