2-chloro-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 78832
• Molecular Formular: C7H8ClNOS
• Molecular Mass: 189.66252
• Monoisotopic Mass: 189.00151256
• SMILES: s1c(ccc1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1cccs1
• InChI: InChI=1S/C7H8ClNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
• InChIKey: QCBIGIIQNNEGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: N1-(2-thienylmethyl)-2-chloroacetamide; 2-chloro-N-(thiophen-2-ylmethyl)acetamide

Database IDs

• CAS Number: 21403-27-0
• MDL Number: MFCD00112970
• PubChem SID: 162043595
• PubChem CID: 1805993

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.719927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3680859
• LogD (pH = 7.4): 1.3680676
• Log P: 1.368086
• Molar Refractivity: 45.6183 cm^3
• Polarizability: 17.616238 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%