4,5-dimethylthiophene-3-carbonyl chloride

• ChemBase ID: 56767
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1(c(c(sc1)C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(c1C)C
• InChI: InChI=1S/C7H7ClOS/c1-4-5(2)10-3-6(4)7(8)9/h3H,1-2H3
• InChIKey: BABKQMLNHKKSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-3-carbonyl chloride
• IUPAC Traditional name: 4,5-dimethylthiophene-3-carbonyl chloride
• Synonyms: 4,5-Dimethylthiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197867
• PubChem SID: 162061530
• PubChem CID: 46779619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1038826
• LogD (pH = 7.4): 3.1038826
• Log P: 3.1038826
• Molar Refractivity: 44.376 cm^3
• Polarizability: 16.326693 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false