Home > Compound List > Compound details
145654-01-9 molecular structure
click picture or here to close

4-methoxy-3-(prop-2-yn-1-yloxy)benzaldehyde

ChemBase ID: 18236
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
C(#C)COc1c(ccc(c1)C=O)OC
Canonical SMILES:
COc1ccc(cc1OCC#C)C=O
InChI:
InChI=1S/C11H10O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h1,4-5,7-8H,6H2,2H3
InChIKey:
BLMUMRVGOIQZLG-UHFFFAOYSA-N

Cite this record

CBID:18236 http://www.chembase.cn/molecule-18236.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(prop-2-yn-1-yloxy)benzaldehyde
IUPAC Traditional name
4-methoxy-3-(prop-2-yn-1-yloxy)benzaldehyde
Synonyms
4-Methoxy-3-(2-propynyloxy)benzenecarbaldehyde
CAS Number
145654-01-9
MDL Number
MFCD03001224
PubChem SID
160981543
PubChem CID
2763327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5984887  LogD (pH = 7.4) 1.5984887 
Log P 1.5984887  Molar Refractivity 53.1486 cm3
Polarizability 19.848997 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 77 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% 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