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

• ChemBase ID: 15140
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c12c(OCC(O1)CNC(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C11H12ClNO3/c12-5-11(14)13-6-8-7-15-9-3-1-2-4-10(9)16-8/h1-4,8H,5-7H2,(H,13,14)
• InChIKey: PTFGDIIPBTVOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide
• Synonyms: 2-Chloro-N-(2,3-dihydro-benzo[1,4]dioxin-2-yl-methyl)-acetamide; 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)acetamide

Database IDs

• CAS Number: 119750-12-8
• MDL Number: MFCD01250388
• PubChem SID: 160978447
• PubChem CID: 3145409

CALCULATED PROPERTIES

• Acid pKa: 12.636538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.105352
• LogD (pH = 7.4): 1.1053498
• Log P: 1.105352
• Molar Refractivity: 58.8324 cm^3
• Polarizability: 23.263052 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.661

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%