thiophene-2,5-dicarbaldehyde

• ChemBase ID: 85172
• Molecular Formular: C6H4O2S
• Molecular Mass: 140.15976
• Monoisotopic Mass: 139.99320037
• SMILES: s1c(ccc1C=O)C=O
• Canonical SMILES: O=Cc1ccc(s1)C=O
• InChI: InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H
• InChIKey: OTMRXENQDSQACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2,5-dicarbaldehyde
• IUPAC Traditional name: thiophene-2,5-dicarbaldehyde
• Synonyms: 2,5-Thiophenedicarboxaldehyde; Thiophene-2,5-dicarboxaldehyde; 2,5-噻吩二甲醛

Database IDs

• CAS Number: 932-95-6
• MDL Number: MFCD00216592
• PubChem SID: 24866898; 162072288
• PubChem CID: 587784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4435713
• LogD (pH = 7.4): 1.4435713
• Log P: 1.4435713
• Molar Refractivity: 35.9 cm^3
• Polarizability: 12.86906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H4O2S

DETAILS

Sigma Aldrich - 429880

Packaging
1, 5 g in glass bottle