6-chloro-4a,9,9a,10-tetrahydroanthracene-9,10-dione

• ChemBase ID: 106908
• Molecular Formular: C14H9ClO2
• Molecular Mass: 244.67306
• Monoisotopic Mass: 244.02910721
• SMILES: Clc1ccc2C(=O)C3C=CC=CC3C(=O)c2c1
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C1C(C2=O)C=CC=C1
• InChI: InChI=1S/C14H9ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,9-10H
• InChIKey: MPEVIGLDALDDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4a,9,9a,10-tetrahydroanthracene-9,10-dione
• IUPAC Traditional name: 2-chloro-8a,10a-dihydroanthracene-9,10-dione
• Synonyms: 2-CHLOROANTHRAQUINONE

Database IDs

• CAS Number: 131-09-9
• EC Number: 205-010-0
• PubChem SID: 162093434
• PubChem CID: 3503222

CALCULATED PROPERTIES

• Acid pKa: 14.945535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5283346
• LogD (pH = 7.4): 2.5283346
• Log P: 2.5283346
• Molar Refractivity: 68.7 cm^3
• Polarizability: 25.098959 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• RTECS: CB6151000

DETAILS

MP Biomedicals - 05201840

MP Biomedicals Rare Chemical collection