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924869-17-0 molecular structure
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methyl 1,3-benzoxazole-5-carboxylate

ChemBase ID: 43537
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
n1c2cc(C(=O)OC)ccc2oc1
Canonical SMILES:
COC(=O)c1ccc2c(c1)nco2
InChI:
InChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)10-5-13-8/h2-5H,1H3
InChIKey:
VHLBJWCXFIGALN-UHFFFAOYSA-N

Cite this record

CBID:43537 http://www.chembase.cn/molecule-43537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1,3-benzoxazole-5-carboxylate
IUPAC Traditional name
methyl 1,3-benzoxazole-5-carboxylate
Synonyms
Methyl benzo[d]oxazole-5-carboxylate
Methyl 1,3-benzoxazole-5-carboxylate
CAS Number
924869-17-0
MDL Number
MFCD08689687
PubChem SID
162048300
PubChem CID
589828

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3233422  LogD (pH = 7.4) 1.3233423 
Log P 1.3233423  Molar Refractivity 44.7484 cm3
Polarizability 18.254288 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110 - 111 °C expand Show data source
110-111°C expand Show data source
Storage Warning
Harmful/Irritant 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
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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