1,2,3,4-tetrahydrotetraphen-1-one

• ChemBase ID: 137963
• Molecular Formular: C18H14O
• Molecular Mass: 246.30316
• Monoisotopic Mass: 246.10446507
• SMILES: c1ccc2cc3c(ccc4c3C(=O)CCC4)cc2c1
• Canonical SMILES: O=C1CCCc2c1c1cc3ccccc3cc1cc2
• InChI: InChI=1S/C18H14O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-2,4-5,8-11H,3,6-7H2
• InChIKey: LVBDYVLCOBUBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydrotetraphen-1-one
• IUPAC Traditional name: 3,4-dihydro-2H-tetraphen-1-one
• Synonyms: 3,4-Dihydrobenz[a]anthracen-1(2H)-one; 3,4-二氢苯并[a]蒽-1(2H)-酮

Database IDs

• CAS Number: 57652-74-1
• EC Number: 260-883-5
• PubChem SID: 24851302; 162232222
• PubChem CID: 618826

CALCULATED PROPERTIES

• Acid pKa: 16.473173
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.260078
• LogD (pH = 7.4): 4.260078
• Log P: 4.260078
• Molar Refractivity: 77.2271 cm^3
• Polarizability: 32.26381 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C18H14O