3-phenoxythiophene-2-carbaldehyde

• ChemBase ID: 82710
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: s1c(c(cc1)Oc1ccccc1)C=O
• Canonical SMILES: O=Cc1sccc1Oc1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-8-11-10(6-7-14-11)13-9-4-2-1-3-5-9/h1-8H
• InChIKey: QHJDRZXMSDASSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxythiophene-2-carbaldehyde
• IUPAC Traditional name: 3-phenoxythiophene-2-carbaldehyde
• Synonyms: 3-phenoxythiophene-2-carbaldehyde; 3-Phenoxythiophene-2-carboxaldehyde

Database IDs

• CAS Number: 132706-25-3
• MDL Number: MFCD00178748
• PubChem SID: 162069829
• PubChem CID: 2778987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0989168
• LogD (pH = 7.4): 3.0989168
• Log P: 3.0989168
• Molar Refractivity: 55.7727 cm^3
• Polarizability: 21.216116 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184°C/15mm

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 97%