7,12-dihydrotetraphene-7,12-dione

• ChemBase ID: 106703
• Molecular Formular: C18H10O2
• Molecular Mass: 258.2708
• Monoisotopic Mass: 258.06807956
• SMILES: O=C1c2ccccc2C(=O)c2c1ccc1c2cccc1
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc1c2cccc1
• InChI: InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H
• InChIKey: LHMRXAIRPKSGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,12-dihydrotetraphene-7,12-dione
• IUPAC Traditional name: benz A anthracene-7,12-dione
• Synonyms: 1,2-BENZANTHRAQUINONE; 1,2-Benzanthraquinone; C.I. 59000; Benz[a]anthracene-7,12-dione; Tetraphene-7,12-dione; Benzo[a]anthracene-7,12-dione; 苯并[a]蒽-7,12-二酮

Database IDs

• CAS Number: 2498-66-0
• EC Number: 219-693-8
• MDL Number: MFCD00003596
• Beilstein Number: 2052941
• PubChem SID: 24853318; 162089034
• PubChem CID: 17253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9081829
• LogD (pH = 7.4): 3.9081829
• Log P: 3.9081829
• Molar Refractivity: 77.6012 cm^3
• Polarizability: 30.894712 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-172°C; 169-171 °C(lit.)

Safety Information

• RTECS: CW4591000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: zone-refined
• Purified By: sublimation
• Empirical Formula (Hill Notation): C18H10O2

DETAILS

MP Biomedicals - 05201072

MP Biomedicals Rare Chemical collection