2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetonitrile

• ChemBase ID: 40602
• Molecular Formular: C16H9NO2
• Molecular Mass: 247.24816
• Monoisotopic Mass: 247.06332853
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2)CC#N)cccc3
• Canonical SMILES: N#CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C16H9NO2/c17-8-7-10-5-6-13-14(9-10)16(19)12-4-2-1-3-11(12)15(13)18/h1-6,9H,7H2
• InChIKey: PDOFSHJOQBHGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(9,10-dioxoanthracen-2-yl)acetonitrile
• Synonyms: 2-(9,10-dioxo-9,10-dihydro-2-anthracenyl)acetonitrile; 2-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-acetonitrile

Database IDs

• CAS Number: 121831-04-7
• MDL Number: MFCD01315214
• PubChem SID: 162045365
• PubChem CID: 2764161

CALCULATED PROPERTIES

• Acid pKa: 12.90331
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6144032
• LogD (pH = 7.4): 2.6144018
• Log P: 2.6144032
• Molar Refractivity: 71.4379 cm^3
• Polarizability: 26.822083 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%