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1193-72-2 molecular structure
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2,6-difluoro-4-hydroxybenzonitrile

ChemBase ID: 100149
Molecular Formular: C7H3F2NO
Molecular Mass: 155.1016264
Monoisotopic Mass: 155.01827016
SMILES and InChIs

SMILES:
N#Cc1c(cc(cc1F)O)F
Canonical SMILES:
N#Cc1c(F)cc(cc1F)O
InChI:
InChI=1S/C7H3F2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
InChIKey:
KEIYYIGMDPTAPL-UHFFFAOYSA-N

Cite this record

CBID:100149 http://www.chembase.cn/molecule-100149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-4-hydroxybenzonitrile
IUPAC Traditional name
2,6-difluoro-4-hydroxybenzonitrile
Synonyms
4-Cyano-3,5-difluorophenol
2,6-Difluoro-4-hydroxybenzonitrile
2,6-Difluoro-4-hydroxy-benzonitrile
CAS Number
1193-72-2
123843-57-2
MDL Number
MFCD03094499
PubChem SID
162086373
PubChem CID
2778774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.266894  H Acceptors
H Donor LogD (pH = 5.5) 1.7431545 
LogD (pH = 7.4) 0.68865955  Log P 1.8111806 
Molar Refractivity 34.1933 cm3 Polarizability 12.315764 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful expand Show data source
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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INTERNET

INTERNET

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