5-bromo-2-(methylsulfanyl)pyridine

• ChemBase ID: 64248
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: n1c(SC)ccc(c1)Br
• Canonical SMILES: CSc1ccc(cn1)Br
• InChI: InChI=1S/C6H6BrNS/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
• InChIKey: CFBYLVDSPYTKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)pyridine
• Synonyms: 5-Bromo-2-(methylthio)pyridine; 5-Bromo-2-(methylsulfanyl)pyridine; 5-Bromo-2-(methylthio)pyridine; 5-Bromo-2-methylthiopyridine; 5-溴-2-(甲磺胺基)吡啶; 5-溴-2-(甲硫基)吡啶; 5-溴-2-(硫代甲基)吡啶

Database IDs

• CAS Number: 51933-78-9
• MDL Number: MFCD03411571
• PubChem SID: 162029987
• PubChem CID: 11424251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7469254
• LogD (pH = 7.4): 2.7469997
• Log P: 2.7470007
• Molar Refractivity: 44.5963 cm^3
• Polarizability: 17.14215 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNS

DETAILS

Sigma Aldrich - 692891

Packaging
1 g in glass bottle