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1160932 molecular structure
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2-methyl-1,3-benzoxazol-6-ol

ChemBase ID: 289806
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
Oc1ccc2nc(C)oc2c1
Canonical SMILES:
Oc1ccc2c(c1)oc(n2)C
InChI:
InChI=1S/C8H7NO2/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3
InChIKey:
RZKJWYDRDBVDJJ-UHFFFAOYSA-N

Cite this record

CBID:289806 http://www.chembase.cn/molecule-289806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,3-benzoxazol-6-ol
IUPAC Traditional name
2-methyl-1,3-benzoxazol-6-ol
Synonyms
2-Methylbenzo[d]oxazol-6-ol
2-methyl-1,3-benzoxazol-6-ol
6-hydroxy-2-methylbenzoxazole
CAS Number
1160932
5078-07-9
MDL Number
MFCD00464862
PubChem SID
180675337
PubChem CID
676504

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.946239  H Acceptors
H Donor LogD (pH = 5.5) 1.139187 
LogD (pH = 7.4) 1.1272749  Log P 1.1393648 
Molar Refractivity 39.1447 cm3 Polarizability 16.185312 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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