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405-04-9 molecular structure
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3-fluoro-4-hydroxybenzonitrile

ChemBase ID: 19143
Molecular Formular: C7H4FNO
Molecular Mass: 137.1111632
Monoisotopic Mass: 137.02769197
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)O)F
Canonical SMILES:
N#Cc1ccc(c(c1)F)O
InChI:
InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKey:
DPSSSDFTLVUJDH-UHFFFAOYSA-N

Cite this record

CBID:19143 http://www.chembase.cn/molecule-19143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-hydroxybenzonitrile
IUPAC Traditional name
3-fluoro-4-hydroxybenzonitrile
Synonyms
4-Cyano-2-fluorophenol
3-Fluoro-4-hydroxybenzonitrile
3-Fluoro-4-hydroxybenzonitrile
3-氟-4-羟基苯腈
CAS Number
405-04-9
EC Number
None
MDL Number
MFCD00215834
PubChem SID
160982450
PubChem CID
2782944

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7815857  H Acceptors
H Donor LogD (pH = 5.5) 1.6465272 
LogD (pH = 7.4) 0.9707398  Log P 1.6684786 
Molar Refractivity 33.9769 cm3 Polarizability 12.481871 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
132-133°C expand Show data source
133-135°C expand Show data source
Hydrophobicity(logP)
1.568 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 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
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% 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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