5-methylthiophene-3-carbonyl chloride

• ChemBase ID: 56766
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: c1(cc(sc1)C)C(=O)Cl
• Canonical SMILES: Cc1scc(c1)C(=O)Cl
• InChI: InChI=1S/C6H5ClOS/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3
• InChIKey: OQUPBCYHMQGLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-methylthiophene-3-carbonyl chloride
• Synonyms: 5-Methylthiophene-3-carbonyl chloride

Database IDs

• CAS Number: 754190-97-1
• MDL Number: MFCD12197866
• PubChem SID: 162061529
• PubChem CID: 14385367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.590461
• LogD (pH = 7.4): 2.590461
• Log P: 2.590461
• Molar Refractivity: 39.3348 cm^3
• Polarizability: 14.583751 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