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452-78-8 molecular structure
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3-fluoro-4-methylphenol

ChemBase ID: 68784
Molecular Formular: C7H7FO
Molecular Mass: 126.1282832
Monoisotopic Mass: 126.04809306
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C)F)O
Canonical SMILES:
Oc1ccc(c(c1)F)C
InChI:
InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
InChIKey:
GJOOCAXPERKNMN-UHFFFAOYSA-N

Cite this record

CBID:68784 http://www.chembase.cn/molecule-68784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-methylphenol
IUPAC Traditional name
3-fluoro-4-methylphenol
Synonyms
2-Fluoro-4-hydroxytoluene
3-Fluoro-4-methylphenol
3-Fluoro-p-cresol
3-Fluoro-4-methylphenol
3-氟-4-甲基苯酚, JRD
CAS Number
452-78-8
MDL Number
MFCD00143164
PubChem SID
162034514
PubChem CID
2774613

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.025311  H Acceptors
H Donor LogD (pH = 5.5) 2.325675 
LogD (pH = 7.4) 2.3156939  Log P 2.3258038 
Molar Refractivity 33.2965 cm3 Polarizability 12.37511 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5150 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H314-H318-H302-H312-H227 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 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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