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303064-47-3 molecular structure
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3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid

ChemBase ID: 311611
Molecular Formular: C13H12O4
Molecular Mass: 232.23198
Monoisotopic Mass: 232.07355886
SMILES and InChIs

SMILES:
c1(c(cc(o1)COc1ccccc1)C)C(=O)O
Canonical SMILES:
OC(=O)c1oc(cc1C)COc1ccccc1
InChI:
InChI=1S/C13H12O4/c1-9-7-11(17-12(9)13(14)15)8-16-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)
InChIKey:
AJUGKZCPMRYOAV-UHFFFAOYSA-N

Cite this record

CBID:311611 http://www.chembase.cn/molecule-311611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
IUPAC Traditional name
3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
Synonyms
3-methyl-5-(phenoxymethyl)-2-furoic acid
CAS Number
303064-47-3
MDL Number
MFCD00469699

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.18192519  LogD (pH = 7.4) -0.7891068 
Log P 2.6912997  Molar Refractivity 61.6996 cm3
Polarizability 23.427073 Å3 Polar Surface Area 59.67 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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