thiophene-2,3-dicarbaldehyde

• ChemBase ID: 81990
• Molecular Formular: C6H4O2S
• Molecular Mass: 140.15976
• Monoisotopic Mass: 139.99320037
• SMILES: s1c(c(cc1)C=O)C=O
• Canonical SMILES: O=Cc1sccc1C=O
• InChI: InChI=1S/C6H4O2S/c7-3-5-1-2-9-6(5)4-8/h1-4H
• InChIKey: WSEJZRIZDQWMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2,3-dicarbaldehyde
• IUPAC Traditional name: thiophene-2,3-dicarbaldehyde
• Synonyms: thiophene-2,3-dicarboxaldehyde; 2,3-Thiophenedicarboxaldehyde; 2,3-Thiophenedicarboxaldehyde; 噻吩-2,3-二甲醛

Database IDs

• CAS Number: 932-41-2
• MDL Number: MFCD00209616
• PubChem SID: 162069109; 24866897
• PubChem CID: 573752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3111318
• LogD (pH = 7.4): 1.3111318
• Log P: 1.3111318
• Molar Refractivity: 36.1159 cm^3
• Polarizability: 12.865785 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H4O2S

DETAILS

Sigma Aldrich - 429872

Packaging
1, 5 g in glass bottle