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53782-63-1 molecular structure
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4-(5-methylfuran-2-yl)benzoic acid

ChemBase ID: 91737
Molecular Formular: C12H10O3
Molecular Mass: 202.206
Monoisotopic Mass: 202.06299418
SMILES and InChIs

SMILES:
o1c(ccc1C)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1ccc(o1)C
InChI:
InChI=1S/C12H10O3/c1-8-2-7-11(15-8)9-3-5-10(6-4-9)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey:
SAQVRALSKGWXQZ-UHFFFAOYSA-N

Cite this record

CBID:91737 http://www.chembase.cn/molecule-91737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-methylfuran-2-yl)benzoic acid
IUPAC Traditional name
4-(5-methylfuran-2-yl)benzoic acid
Synonyms
4-(5-Methyl-2-furyl)benzoic acid
CAS Number
53782-63-1
MDL Number
MFCD03032492
PubChem SID
162078436
PubChem CID
4202657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4202657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9063184  H Acceptors
H Donor LogD (pH = 5.5) 0.9382562 
LogD (pH = 7.4) -0.67245346  Log P 2.537862 
Molar Refractivity 55.991 cm3 Polarizability 22.229408 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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