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

• ChemBase ID: 40646
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(cc2c(cc1Cl)OCCO2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C10H10ClNO3/c1-6(13)12-8-5-10-9(4-7(8)11)14-2-3-15-10/h4-5H,2-3H2,1H3,(H,12,13)
• InChIKey: RCCQISKREHRGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791178
• PubChem SID: 162045409
• PubChem CID: 2763569

CALCULATED PROPERTIES

• Acid pKa: 12.906006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3281333
• LogD (pH = 7.4): 1.3281322
• Log P: 1.3281333
• Molar Refractivity: 56.6832 cm^3
• Polarizability: 21.478806 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%