Home > Compound List > Compound details
73420-68-5 molecular structure
click picture or here to close

5-(4-bromophenoxy)furan-2-carboxylic acid

ChemBase ID: 42842
Molecular Formular: C11H7BrO4
Molecular Mass: 283.07488
Monoisotopic Mass: 281.9527707
SMILES and InChIs

SMILES:
c1(oc(cc1)Oc1ccc(Br)cc1)C(=O)O
Canonical SMILES:
Brc1ccc(cc1)Oc1ccc(o1)C(=O)O
InChI:
InChI=1S/C11H7BrO4/c12-7-1-3-8(4-2-7)15-10-6-5-9(16-10)11(13)14/h1-6H,(H,13,14)
InChIKey:
FQCNVCYLNHHFEJ-UHFFFAOYSA-N

Cite this record

CBID:42842 http://www.chembase.cn/molecule-42842.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-bromophenoxy)furan-2-carboxylic acid
IUPAC Traditional name
5-(4-bromophenoxy)furan-2-carboxylic acid
Synonyms
5-(4-Bromophenoxy)-2-furoic acid
CAS Number
73420-68-5
MDL Number
MFCD09607931
PubChem SID
162047605
PubChem CID
12604895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12604895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1358259  H Acceptors
H Donor LogD (pH = 5.5) 0.71206987 
LogD (pH = 7.4) -0.40665942  Log P 3.0494063 
Molar Refractivity 58.822 cm3 Polarizability 22.855574 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 175 °C expand Show data source
173-175°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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