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130628-75-0 molecular structure
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3-(bromomethyl)-5-methyl-1,2-oxazole

ChemBase ID: 53871
Molecular Formular: C5H6BrNO
Molecular Mass: 176.01124
Monoisotopic Mass: 174.96327582
SMILES and InChIs

SMILES:
c1(CBr)noc(c1)C
Canonical SMILES:
Cc1cc(no1)CBr
InChI:
InChI=1S/C5H6BrNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
InChIKey:
ASGJFGPILHALRC-UHFFFAOYSA-N

Cite this record

CBID:53871 http://www.chembase.cn/molecule-53871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-5-methyl-1,2-oxazole
IUPAC Traditional name
3-(bromomethyl)-5-methyl-1,2-oxazole
Synonyms
3-Bromomethyl-5-methyl-isoxazole
3-(Bromomethyl)-5-methylisoxazole
CAS Number
130628-75-0
MDL Number
MFCD02677720
PubChem SID
162058634
PubChem CID
2776304

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3915602  LogD (pH = 7.4) 1.3915617 
Log P 1.3915617  Molar Refractivity 34.9779 cm3
Polarizability 12.85558 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
44°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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