4H,5H,6H-cyclopenta[b]thiophene-2-carbonyl chloride

• ChemBase ID: 44349
• Molecular Formular: C8H7ClOS
• Molecular Mass: 186.65858
• Monoisotopic Mass: 185.99061352
• SMILES: c1(sc2c(c1)CCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C8H7ClOS/c9-8(10)7-4-5-2-1-3-6(5)11-7/h4H,1-3H2
• InChIKey: FSHSZEHNJRQELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[b]thiophene-2-carbonyl chloride
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[b]thiophene-2-carbonyl chloride
• Synonyms: 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl chloride; 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carbonylchloride

Database IDs

• CAS Number: 142329-25-7
• MDL Number: MFCD08059499
• PubChem SID: 162049112
• PubChem CID: 19088019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2171648
• LogD (pH = 7.4): 3.2171648
• Log P: 3.2171648
• Molar Refractivity: 46.8819 cm^3
• Polarizability: 17.447626 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: >95%