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125213-45-8 molecular structure
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2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]acetic acid

ChemBase ID: 35232
Molecular Formular: C10H6O4
Molecular Mass: 190.15224
Monoisotopic Mass: 190.02660867
SMILES and InChIs

SMILES:
C\1(=C/C(=O)O)/OC(=O)c2c1cccc2
Canonical SMILES:
OC(=O)/C=C/1\OC(=O)c2c1cccc2
InChI:
InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5-
InChIKey:
XKMGDVJBAWUUDZ-YVMONPNESA-N

Cite this record

CBID:35232 http://www.chembase.cn/molecule-35232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]acetic acid
IUPAC Traditional name
[(1Z)-3-oxo-2-benzofuran-1-ylidene]acetic acid
Synonyms
(Z)-2-(3-oxoisobenzofuran-1(3H)-ylidene)acetic acid
2-(3-oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid
(2Z)-(3-Oxo-2-benzofuran-1(3H)-ylidene)acetic acid
CAS Number
125213-45-8
4743-57-1
MDL Number
MFCD00085156
PubChem SID
160998539
PubChem CID
736767

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5072422  H Acceptors
H Donor LogD (pH = 5.5) -1.7081145 
LogD (pH = 7.4) -2.3367605  Log P 1.1742942 
Molar Refractivity 48.7162 cm3 Polarizability 18.091616 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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