2-chloro-N-(3-ethynylphenyl)acetamide

• ChemBase ID: 86790
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: N(c1cccc(c1)C#C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C#C
• InChI: InChI=1S/C10H8ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)
• InChIKey: ATCNHUNGSIYWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-ethynylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-ethynylphenyl)acetamide
• Synonyms: N1-(3-Ethynylphenyl)-2-chloroacetamide; 2-chloro-N-(3-ethynylphenyl)acetamide

Database IDs

• CAS Number: 175277-85-7
• MDL Number: MFCD00276608
• PubChem SID: 162073906
• PubChem CID: 2800253

CALCULATED PROPERTIES

• Acid pKa: 13.28358
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8991352
• LogD (pH = 7.4): 1.8991348
• Log P: 1.8991352
• Molar Refractivity: 50.8465 cm^3
• Polarizability: 19.611725 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.044

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%