2-(thiophen-3-yl)acetyl chloride

• ChemBase ID: 258812
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: s1cc(cc1)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cc1cscc1
• InChI: InChI=1S/C6H5ClOS/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2
• InChIKey: KEYWOCXIPDAGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)acetyl chloride
• IUPAC Traditional name: 2-(thiophen-3-yl)acetyl chloride
• Synonyms: 2-(thiophen-3-yl)acetyl chloride

Database IDs

• CAS Number: 13781-65-2
• MDL Number: MFCD03424732
• PubChem SID: 164314722
• PubChem CID: 2760622

CALCULATED PROPERTIES

• Acid pKa: 13.675515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9247657
• LogD (pH = 7.4): 1.9247655
• Log P: 1.9247657
• Molar Refractivity: 38.3299 cm^3
• Polarizability: 14.663356 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%