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54551-83-6 molecular structure
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methyl 2-(2,6-dichlorophenyl)acetate

ChemBase ID: 167112
Molecular Formular: C9H8Cl2O2
Molecular Mass: 219.06462
Monoisotopic Mass: 217.99013486
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)CC(=O)OC)Cl
Canonical SMILES:
COC(=O)Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H8Cl2O2/c1-13-9(12)5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKey:
FCWRUYPZZJPCCG-UHFFFAOYSA-N

Cite this record

CBID:167112 http://www.chembase.cn/molecule-167112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2,6-dichlorophenyl)acetate
IUPAC Traditional name
methyl 2-(2,6-dichlorophenyl)acetate
Synonyms
2,6-Dichloro-benzeneacetic Acid Methyl Ester
Methyl (2,6-Dichlorophenyl)acetate
2,6-Dichlorophenylacetic Acid Methyl Ester
CAS Number
54551-83-6
PubChem SID
162261245
PubChem CID
2734107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435655 external link Add to cart
PubChem 2734107 external link
Data Source Data ID Price
TRC
D435655 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.9649775  Molar Refractivity 51.7443 cm3
Polarizability 20.43179 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.9649775  LogD (pH = 7.4) 2.9649775 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435655 external link
Intermediate in the preparation of Guanfacine

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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