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153201-10-6 molecular structure
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4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one

ChemBase ID: 162974
Molecular Formular: C7H10BrNO3
Molecular Mass: 236.0632
Monoisotopic Mass: 234.98440519
SMILES and InChIs

SMILES:
n1(c(=O)c(c(o1)C)CBr)COC
Canonical SMILES:
COCn1oc(c(c1=O)CBr)C
InChI:
InChI=1S/C7H10BrNO3/c1-5-6(3-8)7(10)9(12-5)4-11-2/h3-4H2,1-2H3
InChIKey:
NXVLWEJLMUHPTC-UHFFFAOYSA-N

Cite this record

CBID:162974 http://www.chembase.cn/molecule-162974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one
IUPAC Traditional name
4-(bromomethyl)-2-(methoxymethyl)-5-methyl-1,2-oxazol-3-one
Synonyms
4-(Bromomethyl)-2-(methoxymethyl)-5-methyl-3(2H)-isoxazolone
4-Bromomethyl-2-methoxymethyl-5-methylisoxazolin-3-one
CAS Number
153201-10-6
PubChem SID
162257109
PubChem CID
10922501

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B685420 external link Add to cart
PubChem 10922501 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 10922501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7844898  LogD (pH = 7.4) 0.7844898 
Log P 0.7844898  Molar Refractivity 47.812 cm3
Polarizability 18.23843 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
DMF expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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