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502625-49-2 molecular structure
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2-(1,3-benzoxazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

ChemBase ID: 10519
Molecular Formular: C16H12F3NO2
Molecular Mass: 307.2671896
Monoisotopic Mass: 307.08201329
SMILES and InChIs

SMILES:
C(Cc1oc2c(n1)cccc2)(O)c1cccc(c1)C(F)(F)F
Canonical SMILES:
OC(c1cccc(c1)C(F)(F)F)Cc1nc2c(o1)cccc2
InChI:
InChI=1S/C16H12F3NO2/c17-16(18,19)11-5-3-4-10(8-11)13(21)9-15-20-12-6-1-2-7-14(12)22-15/h1-8,13,21H,9H2
InChIKey:
NHOGTCDKLUELSC-UHFFFAOYSA-N

Cite this record

CBID:10519 http://www.chembase.cn/molecule-10519.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-[3-(trifluoromethyl)phenyl]ethan-1-ol
IUPAC Traditional name
2-(1,3-benzoxazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
Synonyms
2-Benzoxazol-2-yl-1-[3-(trifluoromethyl)phenyl]ethanol
2-Benzoxazol-2-yl-1-[(3-trifluoromethyl)phenyl]-ethanol
CAS Number
502625-49-2
MDL Number
MFCD03424485
PubChem SID
160973826
PubChem CID
2778943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.878671  H Acceptors
H Donor LogD (pH = 5.5) 3.5247781 
LogD (pH = 7.4) 3.5247834  Log P 3.5247836 
Molar Refractivity 73.8219 cm3 Polarizability 28.647156 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-135°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
Purity
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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