anthracene-1,8,9-triol

• ChemBase ID: 295597
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1cc2cc3cccc(c3c(c2c(c1)O)O)O
• Canonical SMILES: Oc1cccc2c1c(O)c1c(c2)cccc1O
• InChI: InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
• InChIKey: YUTJCNNFTOIOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-1,8,9-triol
• IUPAC Traditional name: lasan
• Synonyms: Dithranol; 1,8,9-Trihydroxyanthracene; 1,8,9-Trihydroxyanthracene; 1,8,9-三羟基蒽

Database IDs

• CAS Number: 1143-38-0; 480-22-8
• EC Number: 214-538-0
• MDL Number: MFCD00001250
• Beilstein Number: 2054360
• Merck Index: 14684
• PubChem SID: 180681128
• PubChem CID: 10187

CALCULATED PROPERTIES

• Acid pKa: 8.311759
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0408387
• LogD (pH = 7.4): 2.9912598
• Log P: 3.0415034
• Molar Refractivity: 64.9011 cm^3
• Polarizability: 27.228037 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181°C

Safety Information

• RTECS: CB1225000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%