Home > Compound List > Compound details
91335-51-2 molecular structure
click picture or here to close

2-bromo-4,5-diethoxybenzaldehyde

ChemBase ID: 26095
Molecular Formular: C11H13BrO3
Molecular Mass: 273.12312
Monoisotopic Mass: 272.00480628
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OCC)OCC)Br)C=O
Canonical SMILES:
CCOc1cc(C=O)c(cc1OCC)Br
InChI:
InChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3
InChIKey:
VUYKUJPMDHPGFA-UHFFFAOYSA-N

Cite this record

CBID:26095 http://www.chembase.cn/molecule-26095.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,5-diethoxybenzaldehyde
IUPAC Traditional name
2-bromo-4,5-diethoxybenzaldehyde
Synonyms
2-Bromo-4,5-diethoxybenzaldehyde
CAS Number
91335-51-2
MDL Number
MFCD02256846
PubChem SID
160989402
PubChem CID
819972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8527741  LogD (pH = 7.4) 2.8527741 
Log P 2.8527741  Molar Refractivity 62.6884 cm3
Polarizability 23.800278 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
71 - 72°C expand Show data source
Hydrophobicity(logP)
3.387 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