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61309-99-7 molecular structure
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2-methyl-6-phenyl-1,3-benzoxazole

ChemBase ID: 798457
Molecular Formular: C14H11NO
Molecular Mass: 209.24324
Monoisotopic Mass: 209.08406398
SMILES and InChIs

SMILES:
c12oc(nc1ccc(c2)c1ccccc1)C
Canonical SMILES:
Cc1nc2c(o1)cc(cc2)c1ccccc1
InChI:
InChI=1S/C14H11NO/c1-10-15-13-8-7-12(9-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey:
OZMVIYVBZSEPDZ-UHFFFAOYSA-N

Cite this record

CBID:798457 http://www.chembase.cn/molecule-798457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-phenyl-1,3-benzoxazole
IUPAC Traditional name
2-methyl-6-phenyl-1,3-benzoxazole
Synonyms
2-methyl-6-phenylbenzoxazole
CAS Number
61309-99-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.090143  LogD (pH = 7.4) 3.0901554 
Log P 3.0901556  Molar Refractivity 62.3 cm3
Polarizability 26.685429 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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