2,5-dimethylthiophene-3-carbaldehyde

• ChemBase ID: 16091
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1(c(sc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cc(sc1C)C
• InChI: InChI=1S/C7H8OS/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3
• InChIKey: WVIQPBIZBQRJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylthiophene-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethylthiophene-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-3-formylthiophene; 2,5-Dimethylthiophene-3-carboxaldehyde 97%; 2,5-dimethylthiophene-3-carbaldehyde; 2,5-Dimethyl-thiophene-3-carbaldehyde

Database IDs

• CAS Number: 26421-44-3
• MDL Number: MFCD03426895
• PubChem SID: 160979398
• PubChem CID: 2762759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7579117
• LogD (pH = 7.4): 2.7579117
• Log P: 2.7579117
• Molar Refractivity: 39.8604 cm^3
• Polarizability: 14.416935 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.314

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%