2-(5-bromothiophen-2-yl)quinoline

• ChemBase ID: 40320
• Molecular Formular: C13H8BrNS
• Molecular Mass: 290.17832
• Monoisotopic Mass: 288.95608226
• SMILES: c1(sc(cc1)Br)c1nc2c(cc1)cccc2
• Canonical SMILES: Brc1ccc(s1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C13H8BrNS/c14-13-8-7-12(16-13)11-6-5-9-3-1-2-4-10(9)15-11/h1-8H
• InChIKey: AOPOKYGSLKAMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)quinoline
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)quinoline
• Synonyms: 2-(5-Bromothien-2-yl)quinoline; 2-(5-Bromo-2-thienyl)quinoline

Database IDs

• CAS Number: 81216-93-5
• MDL Number: MFCD03617893
• PubChem SID: 162045083
• PubChem CID: 3617284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8757777
• LogD (pH = 7.4): 4.8758717
• Log P: 4.8758726
• Molar Refractivity: 68.4161 cm^3
• Polarizability: 29.238989 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%