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

• ChemBase ID: 14645
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c12cc(NC(=O)CCl)ccc1OCCO2
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10ClNO3/c11-6-10(13)12-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: IRXZWUUWXXDGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42477-07-6
• MDL Number: MFCD00495167
• PubChem SID: 160977952
• PubChem CID: 3152116

CALCULATED PROPERTIES

• Acid pKa: 13.565068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2614325
• LogD (pH = 7.4): 1.2614323
• Log P: 1.2614325
• Molar Refractivity: 56.6316 cm^3
• Polarizability: 21.425346 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%