1-bromo-2-(methylsulfanyl)benzene

• ChemBase ID: 8509
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: c1ccc(c(c1)Br)SC
• Canonical SMILES: CSc1ccccc1Br
• InChI: InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: ALAQDUSTXPEHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19614-16-5
• EC Number: 243-183-4
• MDL Number: MFCD00000066
• Beilstein Number: 2243716
• PubChem SID: 160971816; 24855774
• PubChem CID: 88166

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: 17.956491 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 °C(lit.); -24°C; -24°C
• Boiling Point: 140-141°C/20mm; 140-141°C/20mm; 145-146 °C/27 mmHg(lit.); 145-146°C/27mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.522; 1.522 g/mL at 25 °C(lit.); 1.524
• Refractive Index: 1.633; 1.6330; n20/D 1.633(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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: BrC6H4SCH3

DETAILS

Sigma Aldrich - 260851

Packaging
1, 5 g in glass bottle