6,7-dichloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 137038
• Molecular Formular: C14H6Cl2O4
• Molecular Mass: 309.10104
• Monoisotopic Mass: 307.96431403
• SMILES: c1cc(c2c(c1O)C(=O)c1cc(c(cc1C2=O)Cl)Cl)O
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1cc(Cl)c(cc1C2=O)Cl)O
• InChI: InChI=1S/C14H6Cl2O4/c15-7-3-5-6(4-8(7)16)14(20)12-10(18)2-1-9(17)11(12)13(5)19/h1-4,17-18H
• InChIKey: GWFVWUQOSJGENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 6,7-dichloro-1,4-dihydroxyanthracene-9,10-dione
• Synonyms: 6,7-Dichloroquinizarin; 6,7-Dichloro-1,4-dihydroxyanthraquinone; 6,7-二氯醌茜; 6,7-二氯-1,4-二羟基蒽醌

Database IDs

• CAS Number: 1225-15-6
• EC Number: 214-954-2
• MDL Number: MFCD00010361
• PubChem SID: 162231303
• PubChem CID: 71042

CALCULATED PROPERTIES

• Acid pKa: 9.673285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.819636
• LogD (pH = 7.4): 4.817373
• Log P: 4.819665
• Molar Refractivity: 74.7224 cm^3
• Polarizability: 28.402687 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(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: 97%
• Empirical Formula (Hill Notation): C14H6Cl2O4