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126162-38-7 molecular structure
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2,3-difluoro-4-hydroxybenzonitrile

ChemBase ID: 11918
Molecular Formular: C7H3F2NO
Molecular Mass: 155.1016264
Monoisotopic Mass: 155.01827016
SMILES and InChIs

SMILES:
C(#N)c1c(c(c(cc1)O)F)F
Canonical SMILES:
N#Cc1ccc(c(c1F)F)O
InChI:
InChI=1S/C7H3F2NO/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H
InChIKey:
UIJJJWADIVZXNT-UHFFFAOYSA-N

Cite this record

CBID:11918 http://www.chembase.cn/molecule-11918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-difluoro-4-hydroxybenzonitrile
IUPAC Traditional name
2,3-difluoro-4-hydroxybenzonitrile
Synonyms
2,3-Difluoro-4-hydroxybenzonitrile
2,3-Difluoro-4-hydroxybenzonitrile
2,3-二氟-4-羟基苯腈
CAS Number
126162-38-7
MDL Number
MFCD00269596
PubChem SID
160975225
PubChem CID
2736978

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1122837  H Acceptors
H Donor LogD (pH = 5.5) 1.7172064 
LogD (pH = 7.4) 0.5685757  Log P 1.8111806 
Molar Refractivity 34.1933 cm3 Polarizability 12.312989 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-147°C expand Show data source
145-149°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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