2-chloro-N-[2-(thiophen-2-yl)ethyl]acetamide

• ChemBase ID: 58053
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: s1c(ccc1)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1cccs1
• InChI: InChI=1S/C8H10ClNOS/c9-6-8(11)10-4-3-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)
• InChIKey: BPGNKQFHHAQFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(thiophen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(thiophen-2-yl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(2-thienyl)ethyl]acetamide; 2-chloro-N-(2-thien-2-ylethyl)acetamide

Database IDs

• CAS Number: 135709-69-2
• MDL Number: MFCD06655763
• PubChem SID: 162062816
• PubChem CID: 4962337

CALCULATED PROPERTIES

• Acid pKa: 13.017751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6567472
• LogD (pH = 7.4): 1.6567463
• Log P: 1.6567472
• Molar Refractivity: 50.4837 cm^3
• Polarizability: 19.44 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Partition Coefficient: 1.027
• Hydrophobicity(logP): 1.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%