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400744-57-2 molecular structure
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5-(3-methylphenyl)furan-2-carboxylic acid

ChemBase ID: 91754
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)c1ccc(o1)C(=O)O
InChI:
InChI=1S/C12H10O3/c1-8-3-2-4-9(7-8)10-5-6-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey:
NQJYIMVBENPXIB-UHFFFAOYSA-N

Cite this record

CBID:91754 http://www.chembase.cn/molecule-91754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-methylphenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(3-methylphenyl)furan-2-carboxylic acid
Synonyms
5-(3-Methylphenyl)2-furoic acid
5-(3-methylphenyl)-2-furoic acid
CAS Number
400744-57-2
MDL Number
MFCD04039144
PubChem SID
162078453
PubChem CID
960142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 960142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1394637  H Acceptors
H Donor LogD (pH = 5.5) 0.43777728 
LogD (pH = 7.4) -0.6837747  Log P 2.7717233 
Molar Refractivity 55.76 cm3 Polarizability 22.240458 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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