1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97436
• Molecular Formular: C16H9F3O
• Molecular Mass: 274.2372696
• Monoisotopic Mass: 274.06054957
• SMILES: O=C(c1c2c(cc3ccccc13)cccc2)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H9F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H
• InChIKey: MNCMBBIFTVWHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(anthracen-9-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(anthracen-9-yl)-2,2,2-trifluoroethanone
• Synonyms: 9-Anthryl trifluoromethyl ketone; 9-Trifluoroacetylanthracene; 9-(三氟乙酰)蒽

Database IDs

• CAS Number: 53531-31-0
• EC Number: 258-609-4
• MDL Number: MFCD00001258
• PubChem SID: 24853044; 162084043
• PubChem CID: 104525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6421757
• LogD (pH = 7.4): 4.6421757
• Log P: 4.6421757
• Molar Refractivity: 70.3714 cm^3
• Polarizability: 28.132345 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C16H9F3O