1,4-dichloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 151128
• Molecular Formular: C14H6Cl2O2
• Molecular Mass: 277.10224
• Monoisotopic Mass: 275.97448479
• SMILES: c1ccc2c(c1)C(=O)c1c(ccc(c1C2=O)Cl)Cl
• Canonical SMILES: Clc1ccc(c2c1C(=O)c1ccccc1C2=O)Cl
• InChI: InChI=1S/C14H6Cl2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H
• InChIKey: CAHGWVAXFJXDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-dichloroanthracene-9,10-dione
• Synonyms: 1,4-Dichloroanthraquinone; 1,4-二氯蒽醌

Database IDs

• CAS Number: 602-25-5
• MDL Number: MFCD00192002
• PubChem SID: 162245286; 24865102
• PubChem CID: 4179424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1267953
• LogD (pH = 7.4): 4.1267953
• Log P: 4.1267953
• Molar Refractivity: 70.7606 cm^3
• Polarizability: 27.091227 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C14H6Cl2O2

DETAILS

Sigma Aldrich - 402591

Packaging
1 g in glass bottle