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72752-80-8 molecular structure
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methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate

ChemBase ID: 45074
Molecular Formular: C9H7NO4
Molecular Mass: 193.15618
Monoisotopic Mass: 193.03750771
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c(o1)cc(C(=O)OC)cc2
Canonical SMILES:
COC(=O)c1ccc2c(c1)oc(=O)[nH]2
InChI:
InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
InChIKey:
FUJBKRLYHYJMNF-UHFFFAOYSA-N

Cite this record

CBID:45074 http://www.chembase.cn/molecule-45074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
IUPAC Traditional name
methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
Synonyms
Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
CAS Number
72752-80-8
MDL Number
MFCD12827780
PubChem SID
162049837
PubChem CID
12564532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12564532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.26558  H Acceptors
H Donor LogD (pH = 5.5) 1.3350328 
LogD (pH = 7.4) 1.32952  Log P 1.3351036 
Molar Refractivity 48.2895 cm3 Polarizability 17.826788 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216 - 220 °C expand Show data source
216-220°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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