4-{2-[(4-bromophenyl)sulfanyl]ethyl}pyridine

• ChemBase ID: 135832
• Molecular Formular: C13H12BrNS
• Molecular Mass: 294.21008
• Monoisotopic Mass: 292.98738239
• SMILES: c1cc(ccc1SCCc1ccncc1)Br
• Canonical SMILES: Brc1ccc(cc1)SCCc1ccncc1
• InChI: InChI=1S/C13H12BrNS/c14-12-1-3-13(4-2-12)16-10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10H2
• InChIKey: WYTKFIDAXZBAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-bromophenyl)sulfanyl]ethyl}pyridine
• IUPAC Traditional name: 4-{2-[(4-bromophenyl)sulfanyl]ethyl}pyridine
• Synonyms: 4-[2-(4-Bromophenylsulfanyl)ethyl]pyridine; 4-[2-(4-Bromophenylthio)ethyl]pyridine; 4-[2-(4-溴苯基硫代)乙基]吡啶

Database IDs

• CAS Number: 62237-50-7
• MDL Number: MFCD00453972
• PubChem SID: 24883181; 162230103
• PubChem CID: 761519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7533033
• LogD (pH = 7.4): 4.05553
• Log P: 4.0618997
• Molar Refractivity: 73.6996 cm^3
• Polarizability: 28.357018 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12BrNS

DETAILS

Sigma Aldrich - 642231

Packaging
5 g in glass bottle