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102673-72-3 | 1(3H)-Isobenzofuranone, 3-butylidene-4-hydroxy-, (Z)- (9CI)
CAS No: 102673-72-3 Catalog No: AG000831 MDL No:
Product Description
Catalog Number:
AG000831
Chemical Name:
1(3H)-Isobenzofuranone, 3-butylidene-4-hydroxy-, (Z)- (9CI)
CAS Number:
102673-72-3
Molecular Formula:
C12H12O3
Molecular Weight:
204.2219
IUPAC Name:
3-butylidene-4-hydroxy-2-benzofuran-1-one
InChI:
InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3
InChI Key:
FCZPMYNMCGYTCA-UHFFFAOYSA-N
SMILES:
CCC/C=C/1\OC(=O)c2c1c(O)ccc2
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.225g/mol
Monoisotopic Mass:
204.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Separation and identification of the phthalic anhydride derivatives of Liqusticum Chuanxiong Hort by GC-MS, TLC, HPLC-DAD, and HPLC-MS. | Journal of chromatographic science 20020301 |
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