2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate - CAS 122111-01-7
Catalog: |
BB005336 |
Product Name: |
2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate |
CAS: |
122111-01-7 |
Synonyms: |
benzoic acid [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxo-2-oxolanyl]methyl ester |
IUPAC Name: | [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate |
Description: | 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate is a compound useful in organic synthesis. |
Molecular Weight: | 376.31 |
Molecular Formula: | C19H14F2O6 |
Canonical SMILES: | C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3 |
InChI: | InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1 |
InChI Key: | SHHNEUNVMZNOID-HUUCEWRRSA-N |
Boiling Point: | 437.2 °C at 760 mmHg |
Melting Point: | 117-119°C(lit.) |
Flash Point: | 210.5°C |
Purity: | 98.0% |
Density: | 1.41 g/cm3 |
Appearance: | Off-white solid |
Storage: | Sealed in dry, Store in freezer, under -20 °C |
MDL: | MFCD08458308 |
LogP: | 2.62970 |
Refractive Index: | 1.57 |
Vapor Pressure: | 7.61E-08mmHg at 25°C |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112979723-A | Gemcitabine intermediate purification method | 20210223 |
CN-112979724-A | Mother liquor recovery method of gemcitabine intermediate | 20210223 |
CN-109651460-B | Preparation method of 2-deoxy-2, 2-difluoro-D-erythro-pentofuranose-3, 5-dibenzoate | 20190124 |
AU-2016370916-A1 | Tank-binding kinase inhibitor compounds | 20151217 |
US-2015011497-A1 | Substituted nucleosides, nucleotides and analogs thereof | 20130626 |
Complexity: | 567 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 376.07584449 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 376.07584449 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 78.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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