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85739-44-2 | 1,3-Isobenzofurandione, 3a-(chloromethyl)hexahydro-
CAS No: 85739-44-2 Catalog No: AG004YKX MDL No:
Product Description
Catalog Number:
AG004YKX
Chemical Name:
1,3-Isobenzofurandione, 3a-(chloromethyl)hexahydro-
CAS Number:
85739-44-2
Molecular Formula:
C9H11ClO3
Molecular Weight:
202.6348
IUPAC Name:
7a-(chloromethyl)-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
InChI:
InChI=1S/C9H11ClO3/c10-5-9-4-2-1-3-6(9)7(11)13-8(9)12/h6H,1-5H2
InChI Key:
NLSAOIBPWWWGTM-UHFFFAOYSA-N
SMILES:
ClCC12CCCCC2C(=O)OC1=O
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.04g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.634g/mol
Monoisotopic Mass:
202.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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