2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

• ChemBase ID: 158174
• Molecular Formular: C13H18O5S
• Molecular Mass: 286.34402
• Monoisotopic Mass: 286.08749468
• SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C
• Canonical SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
• InChI: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
• InChIKey: IRCMYGHHKLLGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
• IUPAC Traditional name: ethofumesate
• Synonyms: Ethofumesate; 乙氧呋草黄

Database IDs

• CAS Number: 26225-79-6
• EC Number: 247-525-3
• MDL Number: MFCD00055321
• Beilstein Number: 5759730
• PubChem SID: 162252310; 24899094; 24868970
• PubChem CID: 33360

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.336447
• LogD (pH = 7.4): 2.336447
• Log P: 2.336447
• Molar Refractivity: 69.9636 cm^3
• Polarizability: 28.672834 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: DF7716500
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C13H18O5S

DETAILS

Sigma Aldrich - 45479

Legal Information
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