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3426-71-9 molecular structure
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benzyl N-hydroxycarbamate

ChemBase ID: 150879
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)NO
Canonical SMILES:
ONC(=O)OCc1ccccc1
InChI:
InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
InChIKey:
PQBSPTAPCMSZAA-UHFFFAOYSA-N

Cite this record

CBID:150879 http://www.chembase.cn/molecule-150879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-hydroxycarbamate
IUPAC Traditional name
benzyl N-hydroxycarbamate
Synonyms
N-(Cbz)hydroxylamine
N-Benzyloxycarbonylhydroxylamine
N-Z-Hydroxylamine
Benzyl N-hydroxycarbamate
N-(Benzyloxycarbonyl)hydroxylamine
N-(苄氧基羰基)羟胺
N-Z-羟胺
N-羟基氨基甲酸苄酯
N-(苄氧羰基)羟基胺
CAS Number
3426-71-9
EC Number
000-000-0
MDL Number
MFCD00010642
Beilstein Number
1074034
PubChem SID
24848271
162245039
24859235
PubChem CID
18907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.459321  H Acceptors
H Donor LogD (pH = 5.5) 1.3098215 
LogD (pH = 7.4) 1.2742885  Log P 1.3102942 
Molar Refractivity 42.4667 cm3 Polarizability 16.5619 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
65-70 °C(lit.) expand Show data source
65-70°C expand Show data source
66-68°C expand Show data source
68-71 °C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
FB1600000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter 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
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2OCONHOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 323276 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 13626 external link
Other Notes
Versatile intermediate; used for the synthesis of aminooxy analogues of α-amino acids and in-situ oxidation to the N-acyl nitroso compound and cycloaddition with dienes 1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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