2-bromo-5-(thiophen-2-yl)thiophene

• ChemBase ID: 147275
• Molecular Formular: C8H5BrS2
• Molecular Mass: 245.1593
• Monoisotopic Mass: 243.90160416
• SMILES: c1cc(sc1)c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)c1cccs1
• InChI: InChI=1S/C8H5BrS2/c9-8-4-3-7(11-8)6-2-1-5-10-6/h1-5H
• InChIKey: OMOAIGVIYUXYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(thiophen-2-yl)thiophene
• IUPAC Traditional name: 2-bromo-5-(thiophen-2-yl)thiophene
• Synonyms: 5-Bromo-2,2′-bithiophene; 5-bromo-2,2'-bithiophene 2-bromo-5-(thiophen-2-yl)thiophene; 2,2'-Bithiophene, 5-bromo-; 5-溴-2,2′-联噻吩

Database IDs

• CAS Number: 3480-11-3
• MDL Number: MFCD01461947
• PubChem SID: 24874125; 162241465
• PubChem CID: 640065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1095157
• LogD (pH = 7.4): 4.1095157
• Log P: 4.1095157
• Molar Refractivity: 51.7567 cm^3
• Polarizability: 21.404745 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C8H5BrS2

DETAILS

Sigma Aldrich - 522856

Packaging
1 g in glass bottle