1,2,3,4-tetrafluoro-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 138237
• Molecular Formular: C14H4F4O4
• Molecular Mass: 312.1727728
• Monoisotopic Mass: 312.00457149
• SMILES: c1cc(c2c(c1O)C(=O)c1c(c(c(c(c1F)F)F)F)C2=O)O
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1c(C2=O)c(F)c(c(c1F)F)F)O
• InChI: InChI=1S/C14H4F4O4/c15-9-7-8(10(16)12(18)11(9)17)14(22)6-4(20)2-1-3(19)5(6)13(7)21/h1-2,19-20H
• InChIKey: PKJLMPNJHMHOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrafluoro-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,2,3,4-tetrafluoro-5,8-dihydroxyanthracene-9,10-dione
• Synonyms: 1,2,3,4-Tetrafluoro-5,8-dihydroxyanthraquinone; 1,2,3,4-四氟-5,8-二羟基蒽并醌

Database IDs

• CAS Number: 102822-05-9
• MDL Number: MFCD00192473
• PubChem SID: 24864098; 162232495
• PubChem CID: 3527267

CALCULATED PROPERTIES

• Acid pKa: 9.604097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.182349
• LogD (pH = 7.4): 4.1796966
• Log P: 4.182383
• Molar Refractivity: 65.9784 cm^3
• Polarizability: 23.750103 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-245 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Empirical Formula (Hill Notation): C14H4F4O4