5-chloro-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 812736
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1(=O)CCc2c(C1)cccc2Cl
• Canonical SMILES: O=C1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C10H9ClO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-3H,4-6H2
• InChIKey: AWOCGXZKCTYRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 5-chloro-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 5-CHLORO-2-TETRALONE

Database IDs

• CAS Number: 69739-64-6

CALCULATED PROPERTIES

• Acid pKa: 14.921246
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.850327
• LogD (pH = 7.4): 2.850327
• Log P: 2.850327
• Molar Refractivity: 48.9864 cm^3
• Polarizability: 18.898024 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%