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106268-95-5 molecular structure
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(2R)-oxiran-2-ylmethyl 4-nitrobenzoate

ChemBase ID: 148991
Molecular Formular: C10H9NO5
Molecular Mass: 223.18216
Monoisotopic Mass: 223.04807239
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)OC[C@H]1CO1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1
InChI:
InChI=1S/C10H9NO5/c12-10(16-6-9-5-15-9)7-1-3-8(4-2-7)11(13)14/h1-4,9H,5-6H2/t9-/m1/s1
InChIKey:
MUWIANZPEBMVHH-SECBINFHSA-N

Cite this record

CBID:148991 http://www.chembase.cn/molecule-148991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-oxiran-2-ylmethyl 4-nitrobenzoate
IUPAC Traditional name
(2R)-oxiran-2-ylmethyl 4-nitrobenzoate
Synonyms
(R)-(-)-Glycidyl 4-nitrobenzoate
(R)-(-)-Glycidyl 4-nitrobenzoate
(R)-(-)-Oxirane-2-methanol 4-nitrobenzoate
(2R)-(-)-Glycidyl 4-nitrobenzoate
(R)-(-)-缩水甘油基 4-硝基苯甲酸酯
(R)-(-)-环氧乙烷-2-甲醇 4-硝基苯甲酸酯
(R)-(-)-缩水甘油基 4-硝基苯甲酸酯
(2R)-(-)-缩水甘油基 4-硝基苯甲酸酯
CAS Number
106268-95-5
MDL Number
MFCD00010835
Beilstein Number
5278590
PubChem SID
24858094
162243161
PubChem CID
10867905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10867905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7579736  LogD (pH = 7.4) 1.7579736 
Log P 1.7579736  Molar Refractivity 54.1527 cm3
Polarizability 20.391794 Å3 Polar Surface Area 84.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-62 °C expand Show data source
60-62 °C(lit.) expand Show data source
Optical Rotation
[α]19/D -37°, c = 1.08 in chloroform expand Show data source
[α]20/D -37±2°, c = 1% in chloroform expand Show data source
RTECS
RR0511000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H9NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 300438 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 50037 external link
Other Notes
Chiral building block reacting at C3 with nucleophiles1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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