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126581-65-5 molecular structure
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2-bromo-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

ChemBase ID: 100873
Molecular Formular: C8H6BrFO2
Molecular Mass: 233.0344432
Monoisotopic Mass: 231.95351965
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)F)O)CBr
Canonical SMILES:
Oc1ccc(cc1C(=O)CBr)F
InChI:
InChI=1S/C8H6BrFO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
InChIKey:
QFYYHGPQMZTLRB-UHFFFAOYSA-N

Cite this record

CBID:100873 http://www.chembase.cn/molecule-100873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone
Synonyms
2-Bromo-5'-fluoro-2'-hydroxyacetophenone
5-Fluoro-2-hydroxyphenacyl bromide
2-Bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone
5-Fluoro-2-hydroxyphenacyl bromide
2-Bromo-5′-fluoro-2′-hydroxyacetophenone
2-溴-1-(5-氟-2-羟基苯基)乙酮
5-氟-2-羟基苯甲酰甲基溴
2-溴-5′-氟-2′-羟基苯乙酮
CAS Number
126581-65-5
MDL Number
MFCD03094564
PubChem SID
162087431
24884645
PubChem CID
2778875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.810239  H Acceptors
H Donor LogD (pH = 5.5) 2.742848 
LogD (pH = 7.4) 2.741196  Log P 2.7428691 
Molar Refractivity 46.3948 cm3 Polarizability 17.340109 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-91 °C expand Show data source
87-91°C expand Show data source
Storage Warning
Corrosive/Lachrymatory/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6BrFO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663581 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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