4-(thiophen-2-yl)oxane-4-carbaldehyde

• ChemBase ID: 77506
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: O1CCC(c2cccs2)(CC1)C=O
• Canonical SMILES: O=CC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H12O2S/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7-8H,3-6H2
• InChIKey: BMUZFVLYGIZNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)oxane-4-carbaldehyde
• IUPAC Traditional name: 4-(thiophen-2-yl)oxane-4-carbaldehyde
• Synonyms: 4-thien-2-yltetrahydropyran-4-carbaldehyde; 4-Thien-2-yltetrahydro-2H-pyran-4-carboxaldehyde 97%

Database IDs

• CAS Number: 906352-93-0
• MDL Number: MFCD09817517
• PubChem SID: 162042378
• PubChem CID: 24229666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6417434
• LogD (pH = 7.4): 1.6417434
• Log P: 1.6417434
• Molar Refractivity: 51.9549 cm^3
• Polarizability: 20.083065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%