2,6-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 74017
• Molecular Formular: C14H8O4
• Molecular Mass: 240.21092
• Monoisotopic Mass: 240.04225874
• SMILES: O=C1c2cc(ccc2C(=O)c2c1ccc(c2)O)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
• InChI: InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
• InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: anthraflavic acid
• Synonyms: 2,6-Dihydroxyanthracene-9,10-dione; 2,6-Dihydroxyanthraquinone; Anthraflavine; Anthraflavic acid; Anthraflavic acid; 2,6-Dihydroxyanthraquinone; 2,6-dihydroxyanthra-9,10-quinone; 2,6-二羟基蒽醌; 蒽黄素; 蒽黄酸

Database IDs

• CAS Number: 84-60-6
• EC Number: 201-544-3
• MDL Number: MFCD00001228
• PubChem SID: 24891386; 162038936
• PubChem CID: 6776

CALCULATED PROPERTIES

• Acid pKa: 6.9920397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.297801
• LogD (pH = 7.4): 1.6060861
• Log P: 2.3115754
• Molar Refractivity: 65.1128 cm^3
• Polarizability: 24.519697 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >320 °C(lit.); >320°C

Safety Information

• Storage Warning: Irritant
• RTECS: CB6675000
• 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%; 95%; 95+%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - A89502

Packaging
5 g in glass bottle