2-chloro-N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 252338
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: c1(cc2c(cc1Cl)OCCO2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C10H9Cl2NO3/c11-5-10(14)13-7-4-9-8(3-6(7)12)15-1-2-16-9/h3-4H,1-2,5H2,(H,13,14)
• InChIKey: QRGBGJCLKIHNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: 2-chloro-N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Database IDs

• MDL Number: MFCD09396755
• PubChem SID: 164308248
• PubChem CID: 22110119

CALCULATED PROPERTIES

• Acid pKa: 12.245021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8654771
• LogD (pH = 7.4): 1.8654712
• Log P: 1.8654772
• Molar Refractivity: 61.4364 cm^3
• Polarizability: 23.386278 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%