Home > Compound List > Compound details
39066-18-7 molecular structure
click picture or here to close

2-chloro-1-(3-chloro-4-hydroxyphenyl)ethan-1-one

ChemBase ID: 57422
Molecular Formular: C8H6Cl2O2
Molecular Mass: 205.03804
Monoisotopic Mass: 203.97448479
SMILES and InChIs

SMILES:
c1c(cc(c(c1)O)Cl)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1ccc(c(c1)Cl)O
InChI:
InChI=1S/C8H6Cl2O2/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3,11H,4H2
InChIKey:
YCAQBCPDPOPUMU-UHFFFAOYSA-N

Cite this record

CBID:57422 http://www.chembase.cn/molecule-57422.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(3-chloro-4-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(3-chloro-4-hydroxyphenyl)ethanone
Synonyms
2-Chloro-1-(3-chloro-4-hydroxyphenyl)ethanone
CAS Number
39066-18-7
MDL Number
MFCD13173043
PubChem SID
162062185
PubChem CID
23191752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
062597 external link Add to cart Please log in.
Data Source Data ID
PubChem 23191752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.222584  H Acceptors
H Donor LogD (pH = 5.5) 2.294028 
LogD (pH = 7.4) 1.2118412  Log P 2.3687165 
Molar Refractivity 47.9997 cm3 Polarizability 18.47822 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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