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MFCD03421880 molecular structure
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5-(2,4-dimethylphenoxymethyl)furan-2-carboxylic acid

ChemBase ID: 71773
Molecular Formular: C14H14O4
Molecular Mass: 246.25856
Monoisotopic Mass: 246.08920893
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)COc1c(cc(cc1)C)C
Canonical SMILES:
Cc1ccc(c(c1)C)OCc1ccc(o1)C(=O)O
InChI:
InChI=1S/C14H14O4/c1-9-3-5-12(10(2)7-9)17-8-11-4-6-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKey:
KZDVFUFFQYJIED-UHFFFAOYSA-N

Cite this record

CBID:71773 http://www.chembase.cn/molecule-71773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,4-dimethylphenoxymethyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(2,4-dimethylphenoxymethyl)furan-2-carboxylic acid
Synonyms
5-[(2,4-Dimethylphenoxy)methyl]-2-furoic acid
5-(2,4-dimethylphenoxymethyl)furan-2-carboxylic acid
MDL Number
MFCD03421880
PubChem SID
162037163
PubChem CID
7015948

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7015948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 25.186646 Å3 Polar Surface Area 59.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.1123633  H Acceptors
H Donor LogD (pH = 5.5) 0.84556013 
LogD (pH = 7.4) -0.2549106  Log P 3.2047212 
Molar Refractivity 66.7408 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.746 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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