5-(thiophen-2-yl)thiophene-2-carbonyl chloride

• ChemBase ID: 80639
• Molecular Formular: C9H5ClOS2
• Molecular Mass: 228.7184
• Monoisotopic Mass: 227.94703446
• SMILES: s1c(ccc1C(=O)Cl)c1cccs1
• Canonical SMILES: ClC(=O)c1ccc(s1)c1cccs1
• InChI: InChI=1S/C9H5ClOS2/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H
• InChIKey: HTMFYRRRQQYPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)thiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-(thiophen-2-yl)thiophene-2-carbonyl chloride
• Synonyms: 2,2'-Bithiophene-5-carbonyl chloride

Database IDs

• CAS Number: 135887-26-2
• MDL Number: MFCD02681915
• PubChem SID: 162067759
• PubChem CID: 2776420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.498119
• LogD (pH = 7.4): 3.498119
• Log P: 3.498119
• Molar Refractivity: 55.8728 cm^3
• Polarizability: 22.388136 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73.3-74.4°C

Safety Information

• Storage Warning: Corrosive