Home > Compound List > Compound details
22362-66-9 molecular structure
click picture or here to close

1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one

ChemBase ID: 137554
Molecular Formular: C8H6Br2O2
Molecular Mass: 293.94004
Monoisotopic Mass: 291.87345343
SMILES and InChIs

SMILES:
CC(=O)c1cc(cc(c1O)Br)Br
Canonical SMILES:
Brc1cc(Br)c(c(c1)C(=O)C)O
InChI:
InChI=1S/C8H6Br2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
InChIKey:
RCKHUOIKVIOMGZ-UHFFFAOYSA-N

Cite this record

CBID:137554 http://www.chembase.cn/molecule-137554.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3,5-dibromo-2-hydroxyphenyl)ethanone
Synonyms
3′,5′-Dibromo-2′-hydroxyacetophenone
3',5'-Dibromo-2'-hydroxyacetophenone
3′,5′-二溴-2′-羟基苯乙酮
3',5'-二溴-2'-羟基苯乙酮
CAS Number
22362-66-9
MDL Number
MFCD00191992
PubChem SID
162231816
PubChem CID
271762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 271762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.368523  H Acceptors
H Donor LogD (pH = 5.5) 3.409044 
LogD (pH = 7.4) 3.101706  Log P 3.4148333 
Molar Refractivity 53.6873 cm3 Polarizability 20.659506 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
108-111 °C(lit.) expand Show data source
108-111°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
Br2C6H2(OH)COCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle