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

• ChemBase ID: 63476
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c1cc2C(=O)CCc2c(Cl)c1
• Canonical SMILES: O=C1CCc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2
• InChIKey: MYCZDIIPHIGLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-chloro-2,3-dihydroinden-1-one
• Synonyms: 4-Chloroindan-1-one; 4-chloro-2,3-dihydro-1H-inden-1-one; 4-Chloro-2,3-dihydroinden-1-one; 4-CHLORO-INDAN-1-ONE; 4-CHLORO-1-INDANONE

Database IDs

• CAS Number: 15115-59-0
• MDL Number: MFCD08544408
• PubChem SID: 162029215
• PubChem CID: 11332681

CALCULATED PROPERTIES

• Acid pKa: 15.641603
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4406006
• LogD (pH = 7.4): 2.4406006
• Log P: 2.4406006
• Molar Refractivity: 44.5305 cm^3
• Polarizability: 17.043926 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.505

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%