Home > Compound List > Compound details
3226-34-4 molecular structure
click picture or here to close

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

ChemBase ID: 79536
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
O=C(c1cccc(c1O)Cl)C
Canonical SMILES:
CC(=O)c1cccc(c1O)Cl
InChI:
InChI=1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
InChIKey:
GBWVDQBTXFIIJF-UHFFFAOYSA-N

Cite this record

CBID:79536 http://www.chembase.cn/molecule-79536.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chloro-2-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3-chloro-2-hydroxyphenyl)ethanone
Synonyms
1-(3-Chloro-2-hydroxyphenyl)ethan-1-one
3'-Chloro-2'-hydroxyacetophenone
1-(3-chloro-2-hydroxyphenyl)ethan-1-one
3'-Chloro-2'-hydroxyacetophenone
1-(3-Chloro-2-hydroxyphenyl)ethanone
2'-Hydroxy-3-chloroacetophenone
1-(3-Chloro-2-hydroxy-phenyl)-ethanone
1-(3-Chloro-2-hydroxyphenyl)ethanone
CAS Number
3226-34-4
MDL Number
MFCD00100492
PubChem SID
162044299
PubChem CID
593414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.651317  H Acceptors
H Donor LogD (pH = 5.5) 2.4783442 
LogD (pH = 7.4) 2.2901278  Log P 2.4813726 
Molar Refractivity 43.2465 cm3 Polarizability 16.586756 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
40°C expand Show data source
48-50°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful/Irritant/Store at -20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download 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