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121219-03-2 molecular structure
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4-bromo-3-fluorophenol

ChemBase ID: 11738
Molecular Formular: C6H4BrFO
Molecular Mass: 190.9977632
Monoisotopic Mass: 189.94295497
SMILES and InChIs

SMILES:
c1c(c(cc(c1)O)F)Br
Canonical SMILES:
Oc1ccc(c(c1)F)Br
InChI:
InChI=1S/C6H4BrFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey:
MRQYTJXVULSNIS-UHFFFAOYSA-N

Cite this record

CBID:11738 http://www.chembase.cn/molecule-11738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-fluorophenol
IUPAC Traditional name
4-bromo-3-fluorophenol
Synonyms
4-Bromo-3-fluorophenol
4-Bromo-3-fluorophenol
4-溴-3-氟苯酚
CAS Number
121219-03-2
MDL Number
MFCD00051907
PubChem SID
160975045
PubChem CID
2779153

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.12783  H Acceptors
H Donor LogD (pH = 5.5) 2.5801198 
LogD (pH = 7.4) 2.5071661  Log P 2.581135 
Molar Refractivity 35.8781 cm3 Polarizability 13.670995 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
71-72°C expand Show data source
71-73°C expand Show data source
71-73°C expand Show data source
Boiling Point
96°C/2.8mm expand Show data source
Hydrophobicity(logP)
2.782 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
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
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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