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89104-48-3 molecular structure
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(4R,5R)-2-chloro-4,5-dimethyl-1,3,2λ5-dioxaphospholan-2-one

ChemBase ID: 157980
Molecular Formular: C4H8ClO3P
Molecular Mass: 170.531281
Monoisotopic Mass: 169.98995843
SMILES and InChIs

SMILES:
C[C@@H]1[C@H](OP(=O)(O1)Cl)C
Canonical SMILES:
C[C@H]1OP(=O)(O[C@@H]1C)Cl
InChI:
InChI=1S/C4H8ClO3P/c1-3-4(2)8-9(5,6)7-3/h3-4H,1-2H3/t3-,4-/m1/s1
InChIKey:
NWEOITOLZSNNEX-QWWZWVQMSA-N

Cite this record

CBID:157980 http://www.chembase.cn/molecule-157980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,5R)-2-chloro-4,5-dimethyl-1,3,2λ5-dioxaphospholan-2-one
IUPAC Traditional name
(4R,5R)-2-chloro-4,5-dimethyl-1,3,2λ5-dioxaphospholan-2-one
Synonyms
(+)-Anderson-Shapiro Reagent
(4R,5R)-2-Chloro-4,5-dimethyl-1,3,2-dioxaphospholane 2-oxide
(+)-Anderson-Shapiro 试剂
(4R,5R)-2-氯-2-氧-4,5-二甲基-1,3,2-二氧磷杂环戊烷
CAS Number
89104-48-3
MDL Number
MFCD00010282
Beilstein Number
4244569
PubChem SID
162252116
24854633
PubChem CID
13256444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
24370 external link Add to cart Please log in.
Data Source Data ID
PubChem 13256444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.162839  LogD (pH = 7.4) 1.162839 
Log P 1.162839  Molar Refractivity 34.0568 cm3
Polarizability 14.155438 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
Density
1.300 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.437 expand Show data source
Optical Rotation
[α]20/D +14±2°, neat expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2920 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% expand Show data source
≥95.0% (sum of enantiomers, GC) expand Show data source
Grade
for chiral derivatization expand Show data source
Empirical Formula (Hill Notation)
C4H8ClO3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24370 external link
Other Notes
Derivatizing agent used for the determination of the enantiomeric purity of primary and secondary alcohols by 31P-NMR spectroscopy. There is no need to add a lanthanide shift reagent1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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