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849021-34-7 molecular structure
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2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-ol

ChemBase ID: 10475
Molecular Formular: C19H21NO2
Molecular Mass: 295.37554
Monoisotopic Mass: 295.15722892
SMILES and InChIs

SMILES:
C(Cc1oc2c(n1)cccc2)(O)c1ccc(cc1)C(C)(C)C
Canonical SMILES:
OC(c1ccc(cc1)C(C)(C)C)Cc1nc2c(o1)cccc2
InChI:
InChI=1S/C19H21NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11,16,21H,12H2,1-3H3
InChIKey:
YWDAXHITZJHBQM-UHFFFAOYSA-N

Cite this record

CBID:10475 http://www.chembase.cn/molecule-10475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-ol
IUPAC Traditional name
2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethanol
Synonyms
2-Benzoxazol-2-yl-1-(4-tert-butylphenyl)ethanol
CAS Number
849021-34-7
MDL Number
MFCD03426055
PubChem SID
160973782
PubChem CID
2761015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.987401  H Acceptors
H Donor LogD (pH = 5.5) 4.191986 
LogD (pH = 7.4) 4.1919913  Log P 4.1919913 
Molar Refractivity 86.5141 cm3 Polarizability 34.960705 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
147-149°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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