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

• ChemBase ID: 239299
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: c1(cc2c(cc1)CCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H11ClO/c12-7-11(13)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2
• InChIKey: OJAALMGLOFSSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1H-inden-5-yl)ethanone
• Synonyms: 2-chloro-1-(2,3-dihydro-1H-inden-5-yl)ethanone

Database IDs

• CAS Number: 41202-24-8
• MDL Number: MFCD06655206
• PubChem SID: 164295209
• PubChem CID: 4868355

CALCULATED PROPERTIES

• Acid pKa: 15.511275
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0759227
• LogD (pH = 7.4): 3.0759227
• Log P: 3.0759227
• Molar Refractivity: 54.0952 cm^3
• Polarizability: 20.519838 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%