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MFCD12603594 molecular structure
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3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol

ChemBase ID: 270032
Molecular Formular: C14H11FN2O
Molecular Mass: 242.2483432
Monoisotopic Mass: 242.0855412
SMILES and InChIs

SMILES:
c1(nc2c(n1C)ccc(c2)F)c1cc(O)ccc1
Canonical SMILES:
Fc1ccc2c(c1)nc(n2C)c1cccc(c1)O
InChI:
InChI=1S/C14H11FN2O/c1-17-13-6-5-10(15)8-12(13)16-14(17)9-3-2-4-11(18)7-9/h2-8,18H,1H3
InChIKey:
KTBPREWMDGNOEM-UHFFFAOYSA-N

Cite this record

CBID:270032 http://www.chembase.cn/molecule-270032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol
IUPAC Traditional name
3-(5-fluoro-1-methyl-1,3-benzodiazol-2-yl)phenol
Synonyms
3-(5-fluoro-1-methyl-1H-1,3-benzodiazol-2-yl)phenol
MDL Number
MFCD12603594
PubChem SID
164325942
PubChem CID
50988994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68697 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.52259  H Acceptors
H Donor LogD (pH = 5.5) 3.2363982 
LogD (pH = 7.4) 3.3422358  Log P 3.347087 
Molar Refractivity 77.1641 cm3 Polarizability 26.92686 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.379 expand Show data source
Purity
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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