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

• ChemBase ID: 29693
• Molecular Formular: C9H6OS2
• Molecular Mass: 194.27334
• Monoisotopic Mass: 193.98600681
• SMILES: c1(ccc(s1)C=O)c1cccs1
• Canonical SMILES: O=Cc1ccc(s1)c1cccs1
• InChI: InChI=1S/C9H6OS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-6H
• InChIKey: FYBWRAXKYXTOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(thiophen-2-yl)thiophene-2-carbaldehyde
• Synonyms: 2,2'-Bithiophene-5-carbaldehyde; 2,2'-Bithiophene-5-carboxaldehyde; 2,2′-Bithiophene-5-carboxaldehyde; 2,2′-联噻吩-5-甲醛

Database IDs

• CAS Number: 3779-27-9
• MDL Number: MFCD00052294
• PubChem SID: 24880877; 160993000
• PubChem CID: 364428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.019709
• LogD (pH = 7.4): 3.019709
• Log P: 3.019709
• Molar Refractivity: 51.3421 cm^3
• Polarizability: 20.505981 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6OS2

DETAILS

Sigma Aldrich - 576700

Packaging
1, 5 g in glass bottle