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2-Bromothioanisole

  • Name 2-Bromothioanisole
  • EINECS243-183-4
  • CAS No. 19614-16-5
  • Density1.522
  • PSA25.30000
  • LogP3.17100
  • SolubilityN/A
  • Melting Point-24 °C
  • FormulaC7H7BrS
  • Boiling Point258.8 °C at 760 mmHg
  • Molecular Weight203.103
  • Flash Point95 °C
  • Transport InformationN/A
  • Appearanceclear yellow liquid
  • Safety37/39-26
  • Risk Codes36/37/38-22
  • Molecular Structure
    Molecular Structure of 19614-16-5 (2-Bromothioanisole)
  • Hazard SymbolsHarmfulXn; IrritantXi
  • SynonymsHarmfulXn; IrritantXi
  • Article Data33

2-Bromothioanisole Specification

The Benzene,1-bromo-2-(methylthio)-, with CAS registry number 19614-16-5, belongs to the following product categories: (1)Miscellaneous; (2)Thioderivates. It has the systematic name of 1-bromo-2-(methylsulfanyl)benzene. This chemical is a kind of clear yellow liquid. What's more, its EINECS is 243-183-4.

Physical properties of Benzene,1-bromo-2-(methylthio)-: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 343.3; (6)ACD/BCF (pH 7.4): 343.3; (7)ACD/KOC (pH 5.5): 2273.2; (8)ACD/KOC (pH 7.4): 2273.2; (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: 47.64 kJ/mol; (19)Vapour Pressure: 0.0217 mmHg at 25°C.

Uses of Benzene,1-bromo-2-(methylthio)-: it can be used to produce o-bromophenyl methyl sulfoxide. This reaction will need reagents 35 % H2O2, AcOH. The reaction time is 12 hour(s) with reaction temperature of 20 ℃. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-2-(methylthio)- irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. 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: Brc1ccccc1SC
(2)InChI: InChI=1/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
(3)InChIKey: ALAQDUSTXPEHMH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
(5)Std. InChIKey: ALAQDUSTXPEHMH-UHFFFAOYSA-N

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