Home > Compound List > Compound details
52344-93-1 molecular structure
click picture or here to close

methyl 2-formyl-3,5-dimethoxybenzoate

ChemBase ID: 147640
Molecular Formular: C11H12O5
Molecular Mass: 224.20998
Monoisotopic Mass: 224.06847348
SMILES and InChIs

SMILES:
COc1cc(c(c(c1)OC)C=O)C(=O)OC
Canonical SMILES:
COc1cc(OC)c(c(c1)C(=O)OC)C=O
InChI:
InChI=1S/C11H12O5/c1-14-7-4-8(11(13)16-3)9(6-12)10(5-7)15-2/h4-6H,1-3H3
InChIKey:
HLWARVBOEGPPGB-UHFFFAOYSA-N

Cite this record

CBID:147640 http://www.chembase.cn/molecule-147640.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-formyl-3,5-dimethoxybenzoate
IUPAC Traditional name
methyl 2-formyl-3,5-dimethoxybenzoate
Synonyms
Methyl 2-formyl-3,5-dimethoxybenzoate
2-甲酰基-3,5-二甲氧基苯甲酸甲酯
CAS Number
52344-93-1
MDL Number
MFCD01321304
PubChem SID
24871030
162241827
PubChem CID
688335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
474649 external link Add to cart Please log in.
Data Source Data ID
PubChem 688335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3738827  LogD (pH = 7.4) 1.3738827 
Log P 1.3738827  Molar Refractivity 57.5937 cm3
Polarizability 21.75326 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-110 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Linear Formula
HCOC6H2(OCH3)2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474649 external link
Packaging
5 g in glass bottle

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