2-chloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 240718
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: C1(=O)c2c(CC1Cl)cccc2
• Canonical SMILES: O=C1C(Cl)Cc2c1cccc2
• InChI: InChI=1S/C9H7ClO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5H2
• InChIKey: BZGQPEGJOZKLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-chloro-2,3-dihydroinden-1-one
• Synonyms: 2-chloro-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD01024361
• PubChem SID: 164296628
• PubChem CID: 52693

CALCULATED PROPERTIES

• Acid pKa: 15.233287
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.320082
• LogD (pH = 7.4): 2.320082
• Log P: 2.320082
• Molar Refractivity: 44.2689 cm^3
• Polarizability: 16.996212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%