thiophene-2-carbonyl thiophene-2-carboxylate

• ChemBase ID: 85378
• Molecular Formular: C10H6O3S2
• Molecular Mass: 238.28284
• Monoisotopic Mass: 237.97583605
• SMILES: O(C(=O)c1cccs1)C(=O)c1cccs1
• Canonical SMILES: O=C(c1cccs1)OC(=O)c1cccs1
• InChI: InChI=1S/C10H6O3S2/c11-9(7-3-1-5-14-7)13-10(12)8-4-2-6-15-8/h1-6H
• InChIKey: BKBCDDYQJQGMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbonyl thiophene-2-carboxylate
• IUPAC Traditional name: thiophene-2-carbonyl thiophene-2-carboxylate
• Synonyms: 2-Thienic anhydride; Thiophene-2-carboxylic anhydride; thiophene-2-carboxylic anhydride; 噻吩-2-甲酸酐

Database IDs

• CAS Number: 25569-97-5
• MDL Number: MFCD00068089
• Beilstein Number: 177049
• PubChem SID: 162072494
• PubChem CID: 3680768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6215923
• LogD (pH = 7.4): 3.6215923
• Log P: 3.6215923
• Molar Refractivity: 57.2028 cm^3
• Polarizability: 21.849888 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%