Home > Compound List > Compound details
333333-34-9 molecular structure
click picture or here to close

1-oxo-1,3-dihydro-2-benzofuran-5-carbaldehyde

ChemBase ID: 798934
Molecular Formular: C9H6O3
Molecular Mass: 162.14214
Monoisotopic Mass: 162.03169405
SMILES and InChIs

SMILES:
C1(=O)OCc2cc(ccc12)C=O
Canonical SMILES:
O=Cc1ccc2c(c1)COC2=O
InChI:
InChI=1S/C9H6O3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-4H,5H2
InChIKey:
DBSGLQIKLWDTTD-UHFFFAOYSA-N

Cite this record

CBID:798934 http://www.chembase.cn/molecule-798934.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-1,3-dihydro-2-benzofuran-5-carbaldehyde
IUPAC Traditional name
1-oxo-3H-2-benzofuran-5-carbaldehyde
Synonyms
1,3-dihydro-1-oxo-5-Isobenzofurancarboxaldehyde
CAS Number
333333-34-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12722 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12722 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.363104  H Acceptors
H Donor LogD (pH = 5.5) 1.2404524 
LogD (pH = 7.4) 1.2404519  Log P 1.2404524 
Molar Refractivity 43.2219 cm3 Polarizability 15.933768 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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