Home > Compound List > Compound details
1049677-64-6 molecular structure
click picture or here to close

ethyl 2-chloro-6-formylbenzoate

ChemBase ID: 797862
Molecular Formular: C10H9ClO3
Molecular Mass: 212.62966
Monoisotopic Mass: 212.02402183
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(cccc1C=O)Cl
Canonical SMILES:
CCOC(=O)c1c(Cl)cccc1C=O
InChI:
InChI=1S/C10H9ClO3/c1-2-14-10(13)9-7(6-12)4-3-5-8(9)11/h3-6H,2H2,1H3
InChIKey:
WREPGMMEKDOQIQ-UHFFFAOYSA-N

Cite this record

CBID:797862 http://www.chembase.cn/molecule-797862.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-6-formylbenzoate
IUPAC Traditional name
ethyl 2-chloro-6-formylbenzoate
Synonyms
2-Chloro-6-formyl-benzoic acid ethyl ester
CAS Number
1049677-64-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9905 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9905 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6500778  LogD (pH = 7.4) 2.6500778 
Log P 2.6500778  Molar Refractivity 54.2207 cm3
Polarizability 20.429281 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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