3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

• ChemBase ID: 164342
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: c1(ccc2c(c1)CCC2)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H13ClO/c13-7-6-12(14)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2
• InChIKey: VTEOHCVWRXWJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
• Synonyms: 3-Chloro-1-(2,3-dihydro-1H-inden-5-yl)-1-propanone; 5-(3-Chloropropionyl)indan; 5-(β-Chloropropionyl)indan; 3-Chloro-1-indan-5-yl-propan-1-one

Database IDs

• CAS Number: 39105-39-0
• PubChem SID: 162258477
• PubChem CID: 3286758

CALCULATED PROPERTIES

• Acid pKa: 15.543509
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3129354
• LogD (pH = 7.4): 3.3129354
• Log P: 3.3129354
• Molar Refractivity: 58.7946 cm^3
• Polarizability: 22.357756 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Tan Solid
• Melting Point: 67-69°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C366970

A useful synthetic intermediate.