anthracene-1,2,10-triol

• ChemBase ID: 145519
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1ccc2c(c1)cc1c(c2O)ccc(c1O)O
• Canonical SMILES: Oc1c2ccccc2cc2c1ccc(c2O)O
• InChI: InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H
• InChIKey: TZIQWQARHPGHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-1,2,10-triol
• IUPAC Traditional name: anthrarobin
• Synonyms: 1,2,10-Anthracenetriol; Desoxyalizarin; Anthrarobin

Database IDs

• CAS Number: 577-33-3
• EC Number: 209-410-6
• MDL Number: MFCD00001251
• PubChem SID: 24891227; 162239724
• PubChem CID: 11342

CALCULATED PROPERTIES

• Acid pKa: 8.766339
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0412698
• LogD (pH = 7.4): 3.0232184
• Log P: 3.0415034
• Molar Refractivity: 64.9011 cm^3
• Polarizability: 27.225155 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

• RTECS: CB1220000
• 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: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H10O3

DETAILS

Sigma Aldrich - A91000

Packaging
25 g in glass bottle