2-tert-butyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 109585
• Molecular Formular: C18H16O2
• Molecular Mass: 264.31844
• Monoisotopic Mass: 264.11502975
• SMILES: CC(C)(C)c1ccc2C(=O)c3ccccc3C(=O)c2c1
• Canonical SMILES: O=C1c2cc(ccc2C(=O)c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3
• InChIKey: YTPSFXZMJKMUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-tert-butylanthracene-9,10-dione
• Synonyms: 2-tert-BUTYLANTHRAQUINONE; 2-tert-Butylanthraquinone; 2-叔丁基蒽醌

Database IDs

• CAS Number: 84-47-9
• EC Number: 201-531-2
• MDL Number: MFCD00001232
• PubChem SID: 162095151; 24846658
• PubChem CID: 66532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4637623
• LogD (pH = 7.4): 4.4637623
• Log P: 4.4637623
• Molar Refractivity: 79.8169 cm^3
• Polarizability: 30.610477 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• 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): C18H16O2

DETAILS

MP Biomedicals - 05211674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108235

Packaging
100 g in poly bottle