1,6-Dichloro-1,6-dideoxyhex-2-ulofuranosyl 6-chloro-6-deoxyhexopyranoside
Basic information
- CAS
40631-75-2- Standard SMILES
OC1C(CCl)OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C1O- InChIKey
BPQOIESVQZIMHQ-UHFFFAOYSA-N- Molecular formula
- C12H19Cl3O8
- Average molar mass
- 397.6 g/mol
- Monoisotopic mass
- 396.014551
Names & identifiers
- Preferred name
- 1,6-Dichloro-1,6-dideoxyhex-2-ulofuranosyl 6-chloro-6-deoxyhexopyranoside
- IUPAC
- 2-[2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-(chloromethyl)oxane-3,4,5-triol
- English name
- 1',6,6'-Trichloro Sucrose
- Molecular formula
- C12H19Cl3O8
- Molecular weight
- 397.63
Names & synonyms
1',6,6'-Trichloro SucroseNSC297293DTXSID30315770OT164946-Chloro-6-deoxy-1',6,6'-trichloro-1',6,6'-trideox ysucrose1,6-Dichloro-1,6-dideoxyhex-2-ulofuranosyl 6-chloro-6-deoxyhexopyranoside1,6-Dichloro-1,6-dideoxy-b-D-fructofuranosyl-6-chloro-6-deoxy-a-D-glucopyranosideNSC 297293Sucralose impurity BSucralose Impurity 13Sucralose BP Impurity B6,1',6'-Trichlorosucrose
Show more names
1’,6,6’-Trichloro Sucrose1',6,6'-Trichloro-D-sucrose6,1',6'-Trichloro-6,1',6'-trideoxysucrose1′,6,6′-Trichloro-1′,6,6′-trideoxysucrose
Database identifiers
- CAS
40631-75-2- PubChem CID
- 326265
- DTXSID
DTXSID30315770
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Boiling point
- 638.2 · 638.2±55.0 °C(Predicted)
- Density
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.59 · 12.59±0.70(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C12H19Cl3O8/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,16-20H,1-3H2
- InChIKey
- BPQOIESVQZIMHQ-UHFFFAOYSA-N
- SMILES
- ClCC2(OC(C(C2O)O)CCl)OC1OC(C(C(C1O)O)O)CCl
- FDA UNII
- 2 B0M3MW · CGG2B0M3MW
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 2 · WGK 2
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 2
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesSucralose (S692500) impurity. It is used in the method for the purification of Sucralose. Polar impurities may be removed with methanol and non-polar impurities may be removed by using dichloromethane-water-MTBE.
Uses1',6,6'-Trichloro SucroseI can be used in the method for the purification of Sucralose. Polar impurities may be removed with methanol and non-polar impurities may be removed by using dichloromethane-water-MTBE.
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