Home > Compound List > Compound details
16086-14-9 molecular structure
click picture or here to close

2,2-dichloroacetaldehyde hydrate

ChemBase ID: 167025
Molecular Formular: C2H4Cl2O2
Molecular Mass: 130.95796
Monoisotopic Mass: 129.95883473
SMILES and InChIs

SMILES:
ClC(C=O)Cl.O
Canonical SMILES:
O=CC(Cl)Cl.O
InChI:
InChI=1S/C2H2Cl2O.H2O/c3-2(4)1-5;/h1-2H;1H2
InChIKey:
OUSKWJCDEBBGEL-UHFFFAOYSA-N

Cite this record

CBID:167025 http://www.chembase.cn/molecule-167025.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dichloroacetaldehyde hydrate
IUPAC Traditional name
α,α-dichloroacetaldehyde hydrate
Synonyms
2,2-Dichloroacetaldehyde Hydrate
Chloroaldehyde Hydrate
α,α-Dichloroacetaldehyde Hydrate
2,2-Dichloro-1,1-ethanediol
Dichloroacetaldehyde Hydrate
CAS Number
16086-14-9
PubChem SID
162261158
PubChem CID
22121091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D431765 external link Add to cart
PubChem 22121091 external link
Data Source Data ID Price
TRC
D431765 external link Add to cart Please log in.
Data Source Data ID
PubChem 22121091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.718905  H Acceptors
H Donor LogD (pH = 5.5) 0.8995401 
LogD (pH = 7.4) 0.89748806  Log P 0.89956635 
Molar Refractivity 21.6941 cm3 Polarizability 8.387701 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D431765 external link
A Dichloroethylene metabolite formed by human microsomes and is mediated by CYP2E1 in liver and in some individuals in lung.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dowsley, T.F. et al.: J. Pharmac. Exp. Therap., 289, 641 (1999)
  • • Simmonds, A.C. et al.: Drug. Metab. and Dispos., 32, 1032 (1999)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle