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

• ChemBase ID: 52991
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1(=O)CCCc2cccc(c12)Cl
• Canonical SMILES: O=C1CCCc2c1c(Cl)ccc2
• InChI: InChI=1S/C10H9ClO/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5H,2,4,6H2
• InChIKey: VUPGQWJGLPAGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 8-chloro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 8-Chloro-3,4-dihydro-2H-naphthalen-1-one

Database IDs

• CAS Number: 68449-32-1
• MDL Number: MFCD06796577
• PubChem SID: 162057754
• PubChem CID: 11367365

CALCULATED PROPERTIES

• Acid pKa: 16.197481
• 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: 18.893885 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%