3-(5-bromothiophen-2-yl)pyridine

• ChemBase ID: 77766
• Molecular Formular: C9H6BrNS
• Molecular Mass: 240.11964
• Monoisotopic Mass: 238.9404322
• SMILES: s1c(ccc1Br)c1cccnc1
• Canonical SMILES: Brc1ccc(s1)c1cccnc1
• InChI: InChI=1S/C9H6BrNS/c10-9-4-3-8(12-9)7-2-1-5-11-6-7/h1-6H
• InChIKey: GJBHIXTYLYHAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)pyridine
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)pyridine
• Synonyms: 3-(5-bromo-2-thienyl)pyridine; 2-Bromo-5-(pyridin-3-yl)thiophene; 3-(5-Bromothien-2-yl)pyridine 97%

Database IDs

• CAS Number: 169050-05-9
• MDL Number: MFCD04971290
• PubChem SID: 162042635
• PubChem CID: 818817

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.083387
• LogD (pH = 7.4): 3.1142833
• Log P: 3.1146953
• Molar Refractivity: 52.7099 cm^3
• Polarizability: 21.792229 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%