3-(diethoxymethyl)thiophene

• ChemBase ID: 302429
• Molecular Formular: C9H14O2S
• Molecular Mass: 186.27126
• Monoisotopic Mass: 186.07145069
• SMILES: CCOC(c1ccsc1)OCC
• Canonical SMILES: CCOC(c1cscc1)OCC
• InChI: InChI=1S/C9H14O2S/c1-3-10-9(11-4-2)8-5-6-12-7-8/h5-7,9H,3-4H2,1-2H3
• InChIKey: VHXDNUQYRTTWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethoxymethyl)thiophene
• IUPAC Traditional name: 3-(diethoxymethyl)thiophene
• Synonyms: Thiophene-3-carboxaldehyde diethyl acetal; 噻吩-3-甲醛乙缩醛二乙醇

Database IDs

• CAS Number: 3199-44-8
• MDL Number: MFCD01318173
• Beilstein Number: 125429

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.621983
• LogD (pH = 7.4): 2.621983
• Log P: 2.621983
• Molar Refractivity: 50.0092 cm^3
• Polarizability: 19.572966 Å^3
• Polar Surface Area: 18.46 Å^2

PROPERTIES

Physical Property

• Boiling Point: 130°C/30mm
• Refractive Index: 1.4865

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%