2-ethyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 125267
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: O=C1c2c(cccc2)C(=O)c2c1ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3
• InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-ethylanthraquinone
• Synonyms: 2-Ethyl-9,10-anthracenedione; 2-Ethylanthraquinone; 2-Ethylanthraquinone; 2-ethyl-9,10-anthracenedione; 2-ethyl-9,10-anthracenedione; 2-乙基蒽醌

Database IDs

• CAS Number: 84-51-5
• EC Number: 201-535-4
• MDL Number: MFCD00001237
• Beilstein Number: 1969873
• PubChem SID: 162219617; 24894394
• PubChem CID: 6772
• CHEMBL: 42355
• Chemspider ID: 6514
• Wikipedia Title: 2-Ethylanthraquinone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.876696
• LogD (pH = 7.4): 3.876696
• Log P: 3.876696
• Molar Refractivity: 70.7932 cm^3
• Polarizability: 26.921053 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to yellowish crystals or powder
• Melting Point: 105°C; 107-111°C; 108-111 °C(lit.)
• Boiling Point: 180-190°C; 415.4 @ 760mmHg
• Flash Point: >210 °C; >210°C(410°F); >410 °F; 155.4 °C,
• Density: 1.231g/cm3

Safety Information

• RTECS: CB0525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37; S24 S25
• TSCA Listed: 是
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%; 98%
• Empirical Formula (Hill Notation): C16H12O2

DETAILS

Sigma Aldrich - E12206

Packaging
100 g in glass bottle