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

• ChemBase ID: 239342
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: c1(C(=O)C(Cl)C)cc2c(cc1)CCC2
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)CCC2)Cl
• InChI: InChI=1S/C12H13ClO/c1-8(13)12(14)11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3
• InChIKey: CQOVKKPNERBRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655212
• PubChem SID: 164295252
• PubChem CID: 4868359

CALCULATED PROPERTIES

• Acid pKa: 15.889053
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.644687
• LogD (pH = 7.4): 3.644687
• Log P: 3.644687
• Molar Refractivity: 58.5891 cm^3
• Polarizability: 22.360088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.236

Product Information

• Purity: 95%