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111787-86-1 molecular structure
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2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid

ChemBase ID: 101758
Molecular Formular: C13H12O3
Molecular Mass: 216.23258
Monoisotopic Mass: 216.07864424
SMILES and InChIs

SMILES:
c1(cc(oc1C)c1ccc(cc1)C)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)c1oc(c(c1)C(=O)O)C
InChI:
InChI=1S/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15)
InChIKey:
WWJLHTFFOPYRMV-UHFFFAOYSA-N

Cite this record

CBID:101758 http://www.chembase.cn/molecule-101758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
IUPAC Traditional name
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
Synonyms
2-methyl-5-(4-methylphenyl)-3-furoic acid
CAS Number
111787-86-1
MDL Number
MFCD05664429
PubChem SID
162087146
PubChem CID
2794742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.127212  H Acceptors
H Donor LogD (pH = 5.5) 1.6634847 
LogD (pH = 7.4) -0.030352544  Log P 3.0512834 
Molar Refractivity 61.0322 cm3 Polarizability 24.000507 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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