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4229-44-1 molecular structure
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hydroxy(methyl)azanium chloride

ChemBase ID: 301903
Molecular Formular: CH5ClNO
Molecular Mass: 82.5095
Monoisotopic Mass: 82.00596647
SMILES and InChIs

SMILES:
C[NH+]O.[Cl-]
Canonical SMILES:
C[NH+]O.[Cl-]
InChI:
InChI=1S/CH5NO.ClH/c1-2-3;/h2-3H,1H3;1H
InChIKey:
RGZRSLKIOCHTSI-UHFFFAOYSA-N

Cite this record

CBID:301903 http://www.chembase.cn/molecule-301903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydroxy(methyl)azanium chloride
IUPAC Traditional name
hydroxy(methyl)azanium chloride
Synonyms
N-Methylhydroxylamine hydrochloride
N-甲基羟基胺盐酸盐
CAS Number
4229-44-1
EC Number
224-181-2
MDL Number
MFCD00012597
Beilstein Number
3541409

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.820272  H Acceptors
H Donor LogD (pH = 5.5) -0.61248004 
LogD (pH = 7.4) -0.51816565  Log P -0.5168203 
Molar Refractivity 22.9762 cm3 Polarizability 4.6925015 Å3
Polar Surface Area 36.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-86°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Reacts with aldehydes and ketones to give nitrones, which undergo 1,3-dipolar addition reactions with alkenes. Cycloaddition to trimethylvinylsilane has been used in a 2-carbon extension of aldehydes to ɑ?-unsaturated aldehydes: J. Org. Chem., 49, 3421 (1984):
  • • Intramolecular cycloaddition has been used as a route to bicyclic systems, e.g. from citronellal: Org. Synth. Coll., 6, 670 (1988).
  • • Reviews: 1,3-Dipolar cycloadditions of nitrones: Synthesis, 205 (1975). The [3+2] nitrone-olefin cycloaddition reaction: Org. React., 36, 1 (1988). Synthetic applications of nitrones: Org. Prep. Proced. Int., 17, 25 (1985).
  • • For conversion to, and reactions of, the N,O-bis(TMS) derivative, see: J. Chem. Soc., Perkin 1, 1823 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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