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102998-69-6

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Basic Information
CAS No.: 102998-69-6
Name: 1-(IODOMETHYL)-2,4-DIMETHYL-BENZENE
Molecular Structure:
Molecular Structure of 102998-69-6 (1-(IODOMETHYL)-2,4-DIMETHYL-BENZENE)
Formula: C9H11I
Molecular Weight: 246.09
Synonyms: 2,4-DIMETHYLBENZYL IODIDE;1-(IODOMETHYL)-2,4-DIMETHYL-BENZENE
Density: 1.566 g/cm3
Boiling Point: 259.3 °C at 760 mmHg
Flash Point: 113.7 °C
PSA: 0.00000
LogP: 3.23840
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Specification

The Benzene,1-(iodomethyl)-2,4-dimethyl- has CAS registry number 102998-69-6. This chemical's molecular formula is C9H11I and molecular weight is 246.09. What's more, its systematic name is 1-(iodomethyl)-2,4-dimethylbenzene.

Physical properties of Benzene,1-(iodomethyl)-2,4-dimethyl- are: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.07; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 735.62; (6)ACD/BCF (pH 7.4): 735.62; (7)ACD/KOC (pH 5.5): 3922.39; (8)ACD/KOC (pH 7.4): 3922.39; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 53.78 cm3; (15)Molar Volume: 157.1 cm3; (16)Polarizability: 21.32×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.566 g/cm3; (19)Flash Point: 113.7 °C; (20)Enthalpy of Vaporization: 47.69 kJ/mol; (21)Boiling Point: 259.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0211 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,4-dimethyl-benzaldehyde at the temperature of -5°C. This reaction will need reagents 1,1,3,3-tetramethyldisiloxane, iodine and solvent CH2Cl2 with the reaction time of 8 min. The yield is about 83%.

Benzene,1-(iodomethyl)-2,4-dimethyl- can be prepared by 2,4-dimethyl-benzaldehyde at the temperature of -5°C

You can still convert the following datas into molecular structure:
(1)SMILES: ICc1ccc(cc1C)C
(2)Std. InChI: InChI=1S/C9H11I/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3
(3)Std. InChIKey: FPIGUZMINFLMCN-UHFFFAOYSA-N