2-methylthiophene-3-carbaldehyde

• ChemBase ID: 83429
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: s1ccc(c1C)C=O
• Canonical SMILES: Cc1sccc1C=O
• InChI: InChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
• InChIKey: NSYHYZOBGJOIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiophene-3-carbaldehyde
• IUPAC Traditional name: 2-methylthiophene-3-carbaldehyde
• Synonyms: 3-Formyl-2-methylthiophene; 2-Methylthiophene-3-carboxaldehyde

Database IDs

• CAS Number: 84815-20-3
• MDL Number: MFCD09864856
• PubChem SID: 162070547
• PubChem CID: 529398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.112051
• LogD (pH = 7.4): 2.112051
• Log P: 2.112051
• Molar Refractivity: 34.8041 cm^3
• Polarizability: 12.66092 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80.5-82°C/10mm

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold