1-bromo-4-(methylsulfanyl)benzene

• ChemBase ID: 8507
• Molecular Formular: C7H7BrS
• Molecular Mass: 203.09948
• Monoisotopic Mass: 201.94518322
• SMILES: c1(ccc(cc1)Br)SC
• Canonical SMILES: CSc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: YEUYZNNBXLMFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-4-(methylsulfanyl)benzene
• Synonyms: 1-Bromo-4-(methylsulphanyl)benzene; 1-Bromo-4-(methylthio)benzene; p-BROMO THIOANISOLE; 4-Bromothioanisole; 4-Bromophenyl methyl sulfide; 4-Bromothioanisole; 4-(Methylthio)bromobenzene; 4-溴苯甲硫醚; 4-溴茴香硫醚; 4-溴苯甲硫醚

Database IDs

• CAS Number: 104-95-0
• EC Number: 203-255-8
• MDL Number: MFCD00000102
• Beilstein Number: 1906693
• PubChem SID: 160971814; 24851767
• PubChem CID: 66037

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: 17.95031 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 38-40 °C(lit.); 38-40°C
• Boiling Point: 103-105°C/14mm; 128-130 °C/10 mmHg(lit.); 250°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05210775

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196525

Packaging
25, 100 g in glass bottle