2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate structure

3D Mol Similar

2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate

: Iupac Name：[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate; CAS No.: 122111-01-7; Molecular Weight：376.31; Modify Date.: 2022-10-28 03:05; Introduction: 2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate (CAS: 122111-01-7) is a compound useful in organic synthesis and it is the key intermediate of gemcitabine. View more+

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1. Names and Identifiers

: 1.1 Name; 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate; 1.2 Synonyms; ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate (2R,3R)-4,4-Difluor-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-ylbenzolcarboxylat (non-preferred name) (2R,3R)-4,4-Difluoro-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-yl benzoate (non-preferred name) [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate (non-preferred name) [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate (non-preferred name) [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate 2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid g-lactone 3,5-dibenzoate 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate 2-Deoxyl-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate D-erythro-Pentonic acid, 2-deoxy-2,2-difluoro-, γ-lactone, 3,5-dibenzoate D-erythro-Pentonicacid, 2-deoxy-2,2-difluoro--lactone,3,5-dibenzoate MFCD00209570 T5OVTJ CF CF DOVR& E1OVR &&D-Erythro Form; View all

1.3 CAS No.: 122111-01-7

1.4 CID: 9821015

1.5 EINECS(EC#): 601-822-8

1.6 Molecular Formula: C19H14F2O6 (isomer)

1.7 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

1.8 InChIkey: SHHNEUNVMZNOID-HUUCEWRRSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

1.10 Isomers Smiles: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(=O)O2)(F)F)OC(=O)C3=CC=CC=C3

2. Properties

2.1 Density: 1.41

2.1 Melting point: 117-119 °C(lit.)

2.1 Boiling point: 437.2°C at 760 mmHg

2.1 Refractive index: 1.57

2.1 Flash Point: 210.5°C

2.1 Precise Quality: 376.07600

2.1 PSA: 78.90000

2.1 logP: 2.62970

2.1 Appearance: off-white solid

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: Off-White Solid 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoateSupplier

2.4 Color/Form: Powder

2.5 StorageTemp: <0°C

3. Use and Manufacturing

3.1 Usage: 2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate (CAS: 122111-01-7) is a compound useful in organic synthesis and it is the key intermediate of gemcitabine.

4. Safety and Handling

4.1 Safety Statements: 24/25

4.1 WGK Germany: 3

4.1 Safety: WGK Germany: 3

4.2 Specification: ? 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate , with CAS number of 122111-01-7, can be called (2R,3R)-4,4-Difluor-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-ylbenzolcarboxylat (non-preferred name) ; (2R,3R)-4,4-Difluoro-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-yl benzoate (non-preferred name) ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate (non-preferred name) ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate (non-preferred name) ; 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate 98% ; 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid g-lactone 3,5-dibenzoate .?It is an off-white solid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

122111-01-7Total: 3 Synthesis Route

114420-06-3 5 Suppliers

98-88-4 251 Suppliers

122111-01-7 259 Suppliers

Literatures:
WO2005/95430 A1, ; Page/Page column 16 ;
Yield: null

98-88-4 251 Suppliers

928797-50-6 6 Suppliers

122111-01-7 259 Suppliers

Literatures:
WO2007/49295 A2, ; Page/Page column 13; 15-16 ;
Yield: null

110-86-1 83 Suppliers

98-88-4 251 Suppliers

95058-77-8 1 Suppliers

628-13-7 167 Suppliers

122111-01-7 259 Suppliers

Literatures:
US2007/191598 A1, ; Page/Page column 13 ;
Yield: null

7. Precursor and Product

precursor:

98-88-4

114420-06-3

928797-50-6

110-86-1

95058-77-8

product :

134877-42-2

1173824-58-2

134790-40-2

134790-39-9

8. Other Information

8.0 Chemical Properties: Off-White Solid

9. Computational chemical data

Molecular Weight: 376.31g/mol
Molecular Formula: C₁₉H₁₄F₂O₆
Compound Is Canonicalized: True
XLogP3-AA: 3.8
Exact Mass: 376.07584449
Monoisotopic Mass: 376.07584449
Complexity: 567
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 78.9
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB4OYAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGwAAAAAADBSgmBIwCIAABACIAiDSCAACAAAkAAAIiAEACMgJJjaANRiCMQAl4AEKqYeK7CiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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