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3-methyl-2-benzofuran-1(3H)-one,1(3H)-Isobenzofuranone, 3-methyl-,InCh

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摘 要:3-methyl-2-benzofuran-1(3H)-one,1(3H)-Isobenzofuranone, 3-methyl-,InChI=1/C9H8O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-6H,1H, (3R)-3-methyl-3H-2-benzofuran-1-one,Canonical SMILES: CC1C2=CC=CC=C2C(=O)O1,Isomeric SMILES: C[C@@H]1C2=CC=CC=C2C(=O)O1,InChI: InC
[Synonyms]
3-methyl-2-benzofuran-1(3H)-one
1(3H)-Isobenzofuranone, 3-methyl-
InChI=1/C9H8O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-6H,1H

[Structure]
3-methyl-2-benzofuran-1(3H)-one,1(3H)-Isobenzofuranone, 3-methyl-,InCh

[ Properties Computed from Structure]
Molecular Weight148.15862 [g/mol]
Molecular FormulaC9H8O2
XLogP2.2
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count0
Exact Mass148.05243
MonoIsotopic Mass148.05243
Topological Polar Surface Area26.3
Heavy Atom Count11
Formal Charge0
Complexity176
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3R)-3-methyl-3H-2-benzofuran-1-one
Canonical SMILES: CC1C2=CC=CC=C2C(=O)O1
Isomeric SMILES: C[C@@H]1C2=CC=CC=C2C(=O)O1
InChI: InChI=1/C9H8O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-6H,1H3/t6-/m1/s1

 
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