3-hydroxy-1H-phenalen-1-one

• ChemBase ID: 137003
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: c1cc2cccc3c2c(c1)C(=CC3=O)O
• Canonical SMILES: OC1=CC(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H
• InChIKey: DXBYIIARRIMNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1H-phenalen-1-one
• IUPAC Traditional name: 3-hydroxyphenalen-1-one
• Synonyms: 3-Hydroxy-1H-phenalen-1-one; 3-羟基-1H-萘嵌苯-1-酮

Database IDs

• CAS Number: 5472-84-4
• MDL Number: MFCD00029247
• PubChem SID: 24865668; 162231269
• PubChem CID: 139030

CALCULATED PROPERTIES

• Acid pKa: 7.913179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1513379
• LogD (pH = 7.4): 2.0370057
• Log P: 2.1530094
• Molar Refractivity: 59.1615 cm^3
• Polarizability: 23.17027 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H8O2