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

• ChemBase ID: 812870
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1CCc2c(C1=O)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C10H9ClO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
• InChIKey: WQKHERPPDYPMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-CHLORO-1-TETRALONE

Database IDs

• CAS Number: 26673-31-4

CALCULATED PROPERTIES

• Acid pKa: 16.654184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8851693
• LogD (pH = 7.4): 2.8851693
• Log P: 2.8851693
• Molar Refractivity: 49.1315 cm^3
• Polarizability: 18.881811 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%