4-Bromothioanisole

The Benzene,1-bromo-4-(methylthio)-, with CAS registry number 104-95-0, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Miscellaneous; (4)Thioderivates. It has the systematic name of 1-bromo-4-(methylsulfanyl)benzene. This chemical is a kind of white to beige low melting crystalline mass. What's more, its EINECS is 203-255-8.

Physical properties of Benzene,1-bromo-4-(methylthio)-: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 392.82; (6)ACD/BCF (pH 7.4): 392.82; (7)ACD/KOC (pH 5.5): 2503.37; (8)ACD/KOC (pH 7.4): 2503.37; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 47.11 cm³; (15)Molar Volume: 133.3 cm³; (16)Polarizability: 18.67×10^-24cm³; (17)Surface Tension: 45.8 dyne/cm; (18)Enthalpy of Vaporization: 45.97 kJ/mol; (19)Vapour Pressure: 0.0537 mmHg at 25°C.

Preparation: this chemical can be prepared by methylsulfanyl-benzene. This reaction will need reagent N-bromo-succinimide.

Uses of Benzene,1-bromo-4-(methylthio)-: it can be used to produce 1-bromo-4-methanesulfinyl-benzene. This reaction will need reagents PhIO, 3,5-disubstituted Cr(salen) and solvent CH2Cl2.  The reaction time is 2.5hour(s) with reaction temperature of 22 ℃. The yield is about 99%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-4-(methylthio)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: Brc1ccc(SC)cc1
(2)InChI: InChI=1/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
(3)InChIKey: YEUYZNNBXLMFCW-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
(5)Std. InChIKey: YEUYZNNBXLMFCW-UHFFFAOYSA-N