4-(thiophen-3-yl)thiophene-2-carbaldehyde

• ChemBase ID: 142813
• Molecular Formular: C9H6OS2
• Molecular Mass: 194.27334
• Monoisotopic Mass: 193.98600681
• SMILES: c1cscc1c1cc(sc1)C=O
• Canonical SMILES: O=Cc1scc(c1)c1cscc1
• InChI: InChI=1S/C9H6OS2/c10-4-9-3-8(6-12-9)7-1-2-11-5-7/h1-6H
• InChIKey: PIXDIVGXUUHIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-(thiophen-3-yl)thiophene-2-carbaldehyde
• Synonyms: 5-Formyl-3,3′-bithiophene; 3,3′-Bithiophene-5-carboxaldehyde; 5-甲酰基-3,3′-联噻吩; 3,3′-双噻吩-5-甲醛

Database IDs

• CAS Number: 137320-59-3
• MDL Number: MFCD06802085
• PubChem SID: 162237039; 24884317
• PubChem CID: 16218061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0262969
• LogD (pH = 7.4): 3.0262969
• Log P: 3.0262969
• Molar Refractivity: 51.7739 cm^3
• Polarizability: 20.486956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 657824

Packaging
1, 5 g in glass bottle