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CAS No.: | 3840-30-0 |
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Name: | 5-(Chloromethyl)-1,2,3-trimethoxybenzene |
Article Data: | 39 |
Molecular Structure: | |
Formula: | C10H13ClO3 |
Molecular Weight: | 216.664 |
Synonyms: | Toluene, a-chloro-3,4,5-trimethoxy-(6CI,7CI,8CI);5-(Chloromethyl)-1,2,3-trimethoxybenzene;NSC 100940; |
EINECS: | 223-330-9 |
Density: | 1.146 g/cm3 |
Melting Point: | 60-63 °C |
Boiling Point: | 295.2 °C at 760 mmHg |
Flash Point: | 110.6 °C |
Appearance: | white solid |
Hazard Symbols: | Xi, C |
Risk Codes: | 34-37 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3261 8/PG 2 |
PSA: | 27.69000 |
LogP: | 2.45120 |
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The Benzene,5-(chloromethyl)-1,2,3-trimethoxy-, with the CAS registry number 3840-30-0, is also known as 3,4,5-Trimethoxybenzyl chloride. It belongs to the product category of Aromatic Halides (substituted). Its EINECS number is 223-330-9. This chemical's molecular formula is C10H13ClO3 and formula weight is 216.66. What's more, its IUPAC name is 5-(chloromethyl)-1,2,3-trimethoxybenzene.
Physical properties of Benzene,5-(chloromethyl)-1,2,3-trimethoxy- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 17.13; (6)ACD/BCF (pH 7.4): 17.13; (7)ACD/KOC (pH 5.5): 265.89; (8)ACD/KOC (pH 7.4): 265.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 56.05 cm3; (15)Molar Volume: 189.1 cm3; (16)Surface Tension: 32.7 dyne/cm; (17)Density: 1.145 g/cm3; (18)Flash Point: 110.6 °C; (19)Enthalpy of Vaporization: 51.35 kJ/mol; (20)Boiling Point: 295.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00273 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,4,5-trimethoxy-benzyl alcohol at the temperature of 10-15°C. This reaction will need reagent aq. HCl and solvent toluene with the reaction time of 75 min. The yield is about 73%.
Uses of Benzene,5-(chloromethyl)-1,2,3-trimethoxy-: it can be used to produce phenyl 3,4,5-trimethoxybenzyl sulfide at the ambient temperature. It will need reagent sodium hydride and solvent dimethylformamide with the reaction time of 2 hours. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
It may cause burns. It is irritating to respiratory system. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)(1)Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CCl
(2)InChI: InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
(3)InChIKey: XXRUQNNAKXZSOS-UHFFFAOYSA-N