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91368-74-0 molecular structure
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5-(phenoxymethyl)furan-2-carboxylic acid

ChemBase ID: 33079
Molecular Formular: C12H10O4
Molecular Mass: 218.2054
Monoisotopic Mass: 218.0579088
SMILES and InChIs

SMILES:
c1(oc(cc1)COc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(o1)COc1ccccc1
InChI:
InChI=1S/C12H10O4/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
InChIKey:
KPSLIMYRDNBEGK-UHFFFAOYSA-N

Cite this record

CBID:33079 http://www.chembase.cn/molecule-33079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(phenoxymethyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(phenoxymethyl)furan-2-carboxylic acid
Synonyms
5-(Phenoxymethyl)-2-furoic acid
5-(phenoxymethyl)furan-2-carboxylic acid
CAS Number
91368-74-0
MDL Number
MFCD01957960
PubChem SID
160996386
PubChem CID
580491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 580491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1123633  H Acceptors
H Donor LogD (pH = 5.5) -0.18128265 
LogD (pH = 7.4) -1.2817534  Log P 2.1778784 
Molar Refractivity 56.6584 cm3 Polarizability 21.66988 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
169 - 171°C expand Show data source
Hydrophobicity(logP)
2.748 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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