Home > Compound List > Compound details
50343-02-7 molecular structure
click picture or here to close

3-bromo-2-hydroxy-5-methoxybenzaldehyde

ChemBase ID: 42627
Molecular Formular: C8H7BrO3
Molecular Mass: 231.04338
Monoisotopic Mass: 229.95785608
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)OC)Br)O)C=O
Canonical SMILES:
COc1cc(C=O)c(c(c1)Br)O
InChI:
InChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3
InChIKey:
BSLKYCQDKAAGGV-UHFFFAOYSA-N

Cite this record

CBID:42627 http://www.chembase.cn/molecule-42627.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-hydroxy-5-methoxybenzaldehyde
IUPAC Traditional name
3-bromo-2-hydroxy-5-methoxybenzaldehyde
Synonyms
3-Bromo-2-hydroxy-5-methoxybenzenecarbaldehyde
3-bromo-2-hydroxy-5-methoxybenzaldehyde
CAS Number
50343-02-7
MDL Number
MFCD00091938
PubChem SID
162047390
PubChem CID
735818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 48.7089 cm3 Polarizability 18.324041 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 7.488231 
H Acceptors H Donor
LogD (pH = 5.5) 2.6388588  LogD (pH = 7.4) 2.3868136 
Log P 2.6432643 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°C expand Show data source
Hydrophobicity(logP)
2.561 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
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