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MFCD01858564 molecular structure
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5-(2-bromophenoxymethyl)furan-2-carboxylic acid

ChemBase ID: 71779
Molecular Formular: C12H9BrO4
Molecular Mass: 297.10146
Monoisotopic Mass: 295.96842077
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)COc1ccccc1Br
Canonical SMILES:
Brc1ccccc1OCc1ccc(o1)C(=O)O
InChI:
InChI=1S/C12H9BrO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey:
NHYPCWPVYKWBDS-UHFFFAOYSA-N

Cite this record

CBID:71779 http://www.chembase.cn/molecule-71779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-bromophenoxymethyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(2-bromophenoxymethyl)furan-2-carboxylic acid
Synonyms
5-[(2-Bromophenoxy)methyl]-2-furoic acid
5-(2-bromophenoxymethyl)furan-2-carboxylic acid
MDL Number
MFCD01858564
PubChem SID
162037167
PubChem CID
580492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 580492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.112363  H Acceptors
H Donor LogD (pH = 5.5) 0.5874699 
LogD (pH = 7.4) -0.5130008  Log P 2.946631 
Molar Refractivity 64.2812 cm3 Polarizability 24.608055 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)
Hydrophobicity(logP)
3.521 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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