2-chloro-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 231978
• Molecular Formular: C9H6ClF2NO3
• Molecular Mass: 249.5986464
• Monoisotopic Mass: 249.00042718
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)CCl)(F)F
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C9H6ClF2NO3/c10-4-8(14)13-5-1-2-6-7(3-5)16-9(11,12)15-6/h1-3H,4H2,(H,13,14)
• InChIKey: YLZVYUZJEUZJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 2-Chloro-N-(2,2-difluoro-benzo[1,3]dioxol-5-yl)-acetamide

Database IDs

• MDL Number: MFCD03985237
• PubChem SID: 164287888
• PubChem CID: 2441058

CALCULATED PROPERTIES

• Acid pKa: 13.335454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.764278
• LogD (pH = 7.4): 2.7642775
• Log P: 2.764278
• Molar Refractivity: 49.511 cm^3
• Polarizability: 19.350515 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%