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221638-74-0 molecular structure
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2-(chloromethyl)-6-nitro-1,3-benzoxazole

ChemBase ID: 41939
Molecular Formular: C8H5ClN2O3
Molecular Mass: 212.5899
Monoisotopic Mass: 211.99886971
SMILES and InChIs

SMILES:
c1c(cc2c(c1)nc(o2)CCl)[N+](=O)[O-]
Canonical SMILES:
ClCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C8H5ClN2O3/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H,4H2
InChIKey:
LPTHKRDEKSFWAO-UHFFFAOYSA-N

Cite this record

CBID:41939 http://www.chembase.cn/molecule-41939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-6-nitro-1,3-benzoxazole
IUPAC Traditional name
2-(chloromethyl)-6-nitro-1,3-benzoxazole
Synonyms
2-(Chloromethyl)-6-nitro-1,3-benzoxazole
CAS Number
221638-74-0
MDL Number
MFCD00775454
PubChem SID
162046702
PubChem CID
2764190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.920258  LogD (pH = 7.4) 1.9202582 
Log P 1.9202582  Molar Refractivity 48.2375 cm3
Polarizability 19.441952 Å3 Polar Surface Area 69.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69 - 70 °C expand Show data source
69-70°C 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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