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27407-11-0 molecular structure
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3-bromo-4-fluorophenol

ChemBase ID: 67599
Molecular Formular: C6H4BrFO
Molecular Mass: 190.9977632
Monoisotopic Mass: 189.94295497
SMILES and InChIs

SMILES:
c1(cc(c(cc1)F)Br)O
Canonical SMILES:
Oc1ccc(c(c1)Br)F
InChI:
InChI=1S/C6H4BrFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKey:
QWTULQLVGNZMLF-UHFFFAOYSA-N

Cite this record

CBID:67599 http://www.chembase.cn/molecule-67599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-fluorophenol
IUPAC Traditional name
3-bromo-4-fluorophenol
Synonyms
3-Bromo-4-fluorophenol
CAS Number
27407-11-0
MDL Number
MFCD03425884
PubChem SID
162033334
PubChem CID
2783381

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.614527  H Acceptors
H Donor LogD (pH = 5.5) 2.5808036 
LogD (pH = 7.4) 2.5555723  Log P 2.581135 
Molar Refractivity 35.8781 cm3 Polarizability 13.671136 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)
Boiling Point
78°C/0.5mm expand Show data source
Flash Point
99°C expand Show data source
Hydrophobicity(logP)
2.805 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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