4,5-dimethylthiophene-2-carbonyl chloride

• ChemBase ID: 237158
• Molecular Formular: C7H7ClOS
• Molecular Mass: 174.64788
• Monoisotopic Mass: 173.99061352
• SMILES: c1(sc(c(c1)C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C7H7ClOS/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3
• InChIKey: SWGONTQHQACHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 4,5-dimethylthiophene-2-carbonyl chloride
• Synonyms: 4,5-dimethylthiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD21184593
• PubChem SID: 164293068
• PubChem CID: 65239269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.236322
• LogD (pH = 7.4): 3.236322
• Log P: 3.236322
• Molar Refractivity: 44.1601 cm^3
• Polarizability: 16.331697 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%