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81742-10-1 | 5-Isobenzofurancarboxylic acid, 4,7-dichloro-1,3-dihydro-1,3-dioxo-
CAS No: 81742-10-1 Catalog No: AG005I2V MDL No:MFCD28962732
Product Description
Catalog Number:
AG005I2V
Chemical Name:
5-Isobenzofurancarboxylic acid, 4,7-dichloro-1,3-dihydro-1,3-dioxo-
CAS Number:
81742-10-1
Molecular Formula:
C9H2Cl2O5
Molecular Weight:
261.0152
MDL Number:
MFCD28962732
IUPAC Name:
4,7-dichloro-1,3-dioxo-2-benzofuran-5-carboxylic acid
InChI:
InChI=1S/C9H2Cl2O5/c10-3-1-2(7(12)13)6(11)5-4(3)8(14)16-9(5)15/h1H,(H,12,13)
InChI Key:
OCUQMPDZMXSVFG-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(Cl)c2c(c1Cl)C(=O)OC2=O
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.928g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.01g/mol
Monoisotopic Mass:
259.928g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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