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

• ChemBase ID: 67693
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1C(=O)CCc2ccc(cc12)O
• Canonical SMILES: Oc1cc2CC(=O)CCc2cc1
• InChI: InChI=1S/C10H10O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5,11H,2,4,6H2
• InChIKey: LTLOEHIVHXTMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-Hydroxy-3,4-dihydro-1H-naphthalen-2-one; 7-HYDROXY-2-TETRALONE

Database IDs

• CAS Number: 37827-68-2
• MDL Number: MFCD04038657
• PubChem SID: 162033428
• PubChem CID: 4198875

CALCULATED PROPERTIES

• Acid pKa: 9.411318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.942664
• LogD (pH = 7.4): 1.9385312
• Log P: 1.942717
• Molar Refractivity: 46.1625 cm^3
• Polarizability: 17.634342 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+%; 98%