1-bromo-3-(methylsulfanyl)benzene

• ChemBase ID: 8508
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: c1cc(cc(c1)SC)Br
• Canonical SMILES: CSc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: NKYFJZAKUPSUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-3-(methylsulfanyl)benzene
• Synonyms: 3-Bromophenyl methyl sulphide; 1-Bromo-3-(methylsulphanyl)benzene; 1-Bromo-3-(methylthio)benzene; 3-Bromophenyl methyl sulfide; 2-Bromophenyl methyl sulfide; 3-Bromothioanisole; 3-Bromothioanisole; 3-溴硫代苯甲醚; 3-溴苯甲硫醚; 3-溴茴香硫醚

Database IDs

• CAS Number: 33733-73-2
• MDL Number: MFCD00041395
• Beilstein Number: 2078598
• PubChem SID: 24878959; 160971815
• PubChem CID: 2735627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3702157
• LogD (pH = 7.4): 3.3702157
• Log P: 3.3702157
• Molar Refractivity: 46.4397 cm^3
• Polarizability: 17.95087 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale-Yellow Liquid
• Boiling Point: 124-125 °C/10 mmHg(lit.); 124-125°C/10mm; 124-125°C/10mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.51; 1.51 g/mL at 25 °C(lit.); 1.510
• Refractive Index: 1.6240; n20/D 1.628(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4SCH3

DETAILS

Sigma Aldrich - 549053

Packaging
1, 5 g in glass bottle