1,4-difluoro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 147071
• Molecular Formular: C14H6F2O2
• Molecular Mass: 244.1930464
• Monoisotopic Mass: 244.03358587
• SMILES: c1ccc2c(c1)C(=O)c1c(ccc(c1C2=O)F)F
• Canonical SMILES: Fc1ccc(c2c1C(=O)c1ccccc1C2=O)F
• InChI: InChI=1S/C14H6F2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H
• InChIKey: DTNCXQHDOJRTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-difluoroanthracene-9,10-dione
• Synonyms: 1,4-Difluoroanthraquinone; 1,4-Difluoroanthraquinone; 1,4-二氟蒽醌

Database IDs

• CAS Number: 28736-42-7
• MDL Number: MFCD00474545
• PubChem SID: 24868934; 162241263
• PubChem CID: 2818125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.20411
• LogD (pH = 7.4): 3.20411
• Log P: 3.20411
• Molar Refractivity: 61.5838 cm^3
• Polarizability: 22.69063 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-232 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-43
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C14H6F2O2

DETAILS

Sigma Aldrich - 454559

Packaging
1 g in glass bottle
250 mg in glass bottle