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3112-90-1

Basic Information
CAS No.: 3112-90-1
Name: BENZYL METHYL SULFONE
Article Data: 95
Molecular Structure:
Molecular Structure of 3112-90-1 (BENZYL METHYL SULFONE)
Formula: C8H10O2S
Molecular Weight: 170.232
Synonyms: Sulfone,benzyl methyl (6CI,7CI,8CI);Benzyl methyl sulfone;Methyl benzyl sulfone;NSC409406;
EINECS: 221-478-9
Density: 1.188 g/cm3
Melting Point: 124 °C
Boiling Point: 348.4 °C at 760 mmHg
Flash Point: 212.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 42.52000
LogP: 2.31200
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Specification

The CAS register number of Benzene,[(methylsulfonyl)methyl]- is 3112-90-1. It also can be called as alpha-(Methylsulphonyl)toluene and the systematic name about this chemical is [(methylsulfonyl)methyl]benzene. The molecular formula about this chemical is C8H10O2S and the molecular weight is 170.23.

Physical properties about Benzene,[(methylsulfonyl)methyl]- are: (1)ACD/LogP: 0.69; (2)ACD/LogD (pH 5.5): 0.69; (3)ACD/LogD (pH 7.4): 0.69; (4)ACD/BCF (pH 5.5): 1.97; (5)ACD/BCF (pH 7.4): 1.97; (6)ACD/KOC (pH 5.5): 56.46; (7)ACD/KOC (pH 7.4): 56.46; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 42.52Å2; (11)Index of Refraction: 1.538; (12)Molar Refractivity: 44.82 cm3; (13)Molar Volume: 143.2 cm3; (14)Polarizability: 17.77x10-24cm3; (15)Surface Tension: 43 dyne/cm; (16)Flash Point: 212.2 °C; (17)Enthalpy of Vaporization: 56.93 kJ/mol; (18)Boiling Point: 348.4 °C at 760 mmHg; (19)Vapour Pressure: 0.000102 mmHg at 25°C.

Preparation:Preparation: this chemical can be prepared by phenylmethanesulfonyl-acetic acid. The reaction temperature is 180 - 190 ℃.

Uses of Benzene,[(methylsulfonyl)methyl]-: it can be used to produce a-methylbenzyl 2-methoxycarbonylpropan-2-yl sulfone and [1-(propane-2-sulfonyl)-ethyl]-benzene with carbonic acid dimethyl ester at temperature of 180 ℃. This reaction will need reagent K2CO3 with reaction time of 21.5 hours. The yield is about 14%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are 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: O=S(=O)(Cc1ccccc1)C
(2)InChI: InChI=1/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: BEARMXYKACECDH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H10O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(5)Std. InChIKey: BEARMXYKACECDH-UHFFFAOYSA-N