2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

• ChemBase ID: 251782
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c12c(OCCO1)ccc(c2)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H14ClNO3/c13-8-12(15)14-4-3-9-1-2-10-11(7-9)17-6-5-16-10/h1-2,7H,3-6,8H2,(H,14,15)
• InChIKey: ZVGOYSQODIHJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444178
• PubChem SID: 164307692
• PubChem CID: 16227017

CALCULATED PROPERTIES

• Acid pKa: 12.815144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2569984
• LogD (pH = 7.4): 1.2569969
• Log P: 1.2569984
• Molar Refractivity: 64.4408 cm^3
• Polarizability: 25.08814 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%