1,4,4a,9,9a,10-hexahydroanthracene-9,10-dione

• ChemBase ID: 138820
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc2c(c1)C(=O)C1CC=CCC1C2=O
• Canonical SMILES: O=C1C2CC=CCC2C(=O)c2c1cccc2
• InChI: InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2
• InChIKey: XPCZSIPRUSOJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,4a,9,9a,10-hexahydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4,4a,9a-tetrahydroanthracene-9,10-dione
• Synonyms: 1,4,4a,9a-Tetrahydroanthraquinone; 1,4,4a,9a-四氢蒽醌

Database IDs

• CAS Number: 56136-14-2
• EC Number: 260-009-2
• MDL Number: MFCD00009678
• PubChem SID: 162233071
• PubChem CID: 92021

CALCULATED PROPERTIES

• Acid pKa: 14.655453
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2862117
• LogD (pH = 7.4): 2.2862117
• Log P: 2.2862117
• Molar Refractivity: 62.7786 cm^3
• Polarizability: 23.46461 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H12O2