9-(1,1-difluoroethyl)anthracene

• ChemBase ID: 97915
• Molecular Formular: C16H12F2
• Molecular Mass: 242.2632864
• Monoisotopic Mass: 242.09070682
• SMILES: FC(c1c2c(cc3c1cccc3)cccc2)(C)F
• Canonical SMILES: CC(c1c2ccccc2cc2c1cccc2)(F)F
• InChI: InChI=1S/C16H12F2/c1-16(17,18)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3
• InChIKey: LMERZGNDUBHSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,1-difluoroethyl)anthracene
• IUPAC Traditional name: 9-(1,1-difluoroethyl)anthracene
• Synonyms: 1-(Anthracen-9-yl)-1,1-difluoroethane; 9-(1,1-Difluoroethyl)anthracene

Database IDs

• PubChem SID: 162105012
• PubChem CID: 54772272

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.58935
• LogD (pH = 7.4): 4.58935
• Log P: 4.58935
• Molar Refractivity: 69.0642 cm^3
• Polarizability: 28.418728 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful