2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide

• ChemBase ID: 251528
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(N(Cc1cc2c(OCCO2)cc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H16ClNO3/c1-2-15(13(16)8-14)9-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7H,2,5-6,8-9H2,1H3
• InChIKey: UQSCBSZZNMLGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD08239622
• PubChem SID: 164307438
• PubChem CID: 9167348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5488212
• LogD (pH = 7.4): 1.5488212
• Log P: 1.5488212
• Molar Refractivity: 69.3311 cm^3
• Polarizability: 26.91597 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%