2-chloro-N-(2,3-dihydro-1H-inden-2-yl)acetamide

• ChemBase ID: 28469
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: C1(NC(=O)CCl)Cc2c(C1)cccc2
• Canonical SMILES: ClCC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H12ClNO/c12-7-11(14)13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,13,14)
• InChIKey: YPMXQRVUYBPHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• Synonyms: 2-(2-Chloroacetamido)indane 95+%; 2-Chloro-N-2,3-dihydro-1H-inden-2-ylacetamide

Database IDs

• MDL Number: MFCD01764041
• PubChem SID: 160991776
• PubChem CID: 2735710

CALCULATED PROPERTIES

• Acid pKa: 13.118624
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8435215
• LogD (pH = 7.4): 1.8435208
• Log P: 1.8435215
• Molar Refractivity: 56.4632 cm^3
• Polarizability: 21.835949 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-121°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false