2-methoxy-2-methyl-4-phenyl-2H,3H,4H,5H-pyrano[3,2-c]chromen-5-one

• ChemBase ID: 158358
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: CC1(CC(c2c(c3ccccc3oc2=O)O1)c1ccccc1)OC
• Canonical SMILES: COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
• InChI: InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
• InChIKey: ZGFASEKBKWVCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-4-phenyl-2H,3H,4H,5H-pyrano[3,2-c]chromen-5-one
• IUPAC Traditional name: cyclocumarol
• Synonyms: Pyranocoumarin; 环香豆素

Database IDs

• CAS Number: 518-20-7
• EC Number: 208-248-3
• MDL Number: MFCD00078734
• Beilstein Number: 290680
• PubChem SID: 162252494; 24869185
• PubChem CID: 10606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2283132
• LogD (pH = 7.4): 3.2283132
• Log P: 3.2283132
• Molar Refractivity: 90.9755 cm^3
• Polarizability: 35.14425 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UQ0335200
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H310
• GHS Precautionary statements: P280-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H18O4

DETAILS

Sigma Aldrich - 45647

Legal Information
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