1,8-dichloro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 78327
• Molecular Formular: C14H6Cl2O2
• Molecular Mass: 277.10224
• Monoisotopic Mass: 275.97448479
• SMILES: Clc1cccc2c1C(=O)c1c(cccc1Cl)C2=O
• Canonical SMILES: Clc1cccc2c1C(=O)c1c(C2=O)cccc1Cl
• InChI: InChI=1S/C14H6Cl2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H
• InChIKey: VBQNYYXVDQUKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dichloro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-dichloroanthracene-9,10-dione
• Synonyms: 1,8-Dichloroanthraquinone; 1,8-DICHLOROANTHRAQUINONE; 1,8-Dichloroanthraquinone 96%; 1,8-二氯蒽醌

Database IDs

• CAS Number: 82-43-9
• EC Number: 201-420-9
• MDL Number: MFCD00001191
• PubChem SID: 24893952; 162043096
• PubChem CID: 6708

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: 27.091967 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201.5-203 °C(lit.); 201-203°C; 201-203°C

Safety Information

• Storage Warning: Irritant
• RTECS: CB6496000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C14H6Cl2O2

DETAILS

MP Biomedicals - 05210151

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D56403

Packaging
25, 100 g in glass bottle