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

• ChemBase ID: 67459
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1C(=O)CCc2c(cccc12)O
• Canonical SMILES: O=C1CCc2c(C1)cccc2O
• InChI: InChI=1S/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-3,12H,4-6H2
• InChIKey: SPOWVZSMEMISBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 5-hydroxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 5-Hydroxy-2-tetralone; 5-Hydroxy-3,4-dihydronaphthalen-2(1H)-one

Database IDs

• CAS Number: 35697-10-0
• MDL Number: MFCD04038656
• PubChem SID: 162033194
• PubChem CID: 5103527

CALCULATED PROPERTIES

• Acid pKa: 9.272431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9426441
• LogD (pH = 7.4): 1.936965
• Log P: 1.942717
• Molar Refractivity: 46.1625 cm^3
• Polarizability: 17.634491 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%