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202982-70-5 molecular structure
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3-chloro-5-fluorophenol

ChemBase ID: 100024
Molecular Formular: C6H4ClFO
Molecular Mass: 146.5467632
Monoisotopic Mass: 145.99347065
SMILES and InChIs

SMILES:
Oc1cc(cc(c1)F)Cl
Canonical SMILES:
Oc1cc(F)cc(c1)Cl
InChI:
InChI=1S/C6H4ClFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey:
ZMFBYTAAMHWQHD-UHFFFAOYSA-N

Cite this record

CBID:100024 http://www.chembase.cn/molecule-100024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-fluorophenol
IUPAC Traditional name
3-chloro-5-fluorophenol
Synonyms
3-Chloro-5-fluorophenol
3-Chloro-5-fluorophenol
3-Chloro-5-fluorophenol 98%
3-氯-5-氟苯酚
CAS Number
202982-70-5
EC Number
None
MDL Number
MFCD00042212
PubChem SID
162087365
PubChem CID
2773713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.840375  H Acceptors
H Donor LogD (pH = 5.5) 2.4144619 
LogD (pH = 7.4) 2.283089  Log P 2.4164271 
Molar Refractivity 33.0601 cm3 Polarizability 12.580946 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
1.537 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
21/22-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H314-H318-H302-H312-H411-H401 expand Show data source
GHS Precautionary statements
P280-P273-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
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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