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2613-22-1 molecular structure
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3-chloro-2-fluorophenol

ChemBase ID: 7171
Molecular Formular: C6H4ClFO
Molecular Mass: 146.5467632
Monoisotopic Mass: 145.99347065
SMILES and InChIs

SMILES:
c1cc(c(c(c1)O)F)Cl
Canonical SMILES:
Fc1c(O)cccc1Cl
InChI:
InChI=1S/C6H4ClFO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey:
PCHPYNHSMSAJEU-UHFFFAOYSA-N

Cite this record

CBID:7171 http://www.chembase.cn/molecule-7171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-fluorophenol
IUPAC Traditional name
3-chloro-2-fluorophenol
Synonyms
3-Chloro-2-fluorophenol
3-Chloro-2-fluorophenol
3-氯-2-氟苯酚
CAS Number
2613-22-1
MDL Number
MFCD01631572
PubChem SID
160970478
PubChem CID
2773712

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.815324  H Acceptors
H Donor LogD (pH = 5.5) 2.4143474 
LogD (pH = 7.4) 2.276505  Log P 2.4164271 
Molar Refractivity 33.0601 cm3 Polarizability 12.602324 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)
Melting Point
34-38°C expand Show data source
Boiling Point
190°C expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
Toxic 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
UN3261 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
21/22-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 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
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
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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