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40340-41-8 molecular structure
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5-(chloromethyl)-3-methyl-1,2-oxazole

ChemBase ID: 37969
Molecular Formular: C5H6ClNO
Molecular Mass: 131.56024
Monoisotopic Mass: 131.0137915
SMILES and InChIs

SMILES:
n1oc(cc1C)CCl
Canonical SMILES:
Cc1cc(on1)CCl
InChI:
InChI=1S/C5H6ClNO/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3
InChIKey:
ZWBJJNWJUXXFNP-UHFFFAOYSA-N

Cite this record

CBID:37969 http://www.chembase.cn/molecule-37969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-methyl-1,2-oxazole
IUPAC Traditional name
5-(chloromethyl)-3-methyl-1,2-oxazole
Synonyms
5-(Chloromethyl)-3-methylisoxazole
CAS Number
40340-41-8
MDL Number
MFCD07687105
PubChem SID
161001276
PubChem CID
7131496

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9764002  LogD (pH = 7.4) 0.97640455 
Log P 0.9764046  Molar Refractivity 31.8359 cm3
Polarizability 11.820081 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)
Hydrophobicity(logP)
0.952 expand Show data source
Storage Warning
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
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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