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352530-47-3 molecular structure
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(3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-chloroacetate

ChemBase ID: 136779
Molecular Formular: C17H21ClO6
Molecular Mass: 356.79804
Monoisotopic Mass: 356.10266607
SMILES and InChIs

SMILES:
CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)COCc1ccccc1)OC(=O)CCl)C
Canonical SMILES:
ClCC(=O)O[C@H]1[C@@H](COCc2ccccc2)O[C@H]2[C@@H]1OC(O2)(C)C
InChI:
InChI=1S/C17H21ClO6/c1-17(2)23-15-14(22-13(19)8-18)12(21-16(15)24-17)10-20-9-11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-,14+,15-,16-/m1/s1
InChIKey:
ZPRVBHKLXAPLQI-SLBVQIDZSA-N

Cite this record

CBID:136779 http://www.chembase.cn/molecule-136779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 2-chloroacetate
IUPAC Traditional name
(3aR,5R,6S,6aR)-5-[(benzyloxy)methyl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl 2-chloroacetate
Synonyms
1,2-O-Isopropylidene-5-O-benzl-α-D-xylofuranose Chloroacetyl
Chloroacetic acid 5-benzyloxymethyl-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxo-6-yl ester
3-O-Chloroacetyl-5-O-benzyl-1,2-O-isopropylidene-(α)-D-xylofuranose
CAS Number
352530-47-3
MDL Number
MFCD03093962
PubChem SID
162231048
24878418
PubChem CID
16217028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
539740 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7462893  LogD (pH = 7.4) 2.7462893 
Log P 2.7462893  Molar Refractivity 85.4364 cm3
Polarizability 34.597385 Å3 Polar Surface Area 63.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.315 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.504(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C17H21ClO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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