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1004-72-4 | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-methyl-
CAS No: 1004-72-4 Catalog No: AG0001WP MDL No:MFCD22054129
Product Description
Catalog Number:
AG0001WP
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-methyl-
CAS Number:
1004-72-4
Molecular Formula:
C8H8O2
Molecular Weight:
136.1479
MDL Number:
MFCD22054129
IUPAC Name:
2-hydroxy-3-methylcyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(9)8(6)10/h2-5H,1H3,(H,9,10)
InChI Key:
WQCFNSJTIWJUMV-UHFFFAOYSA-N
SMILES:
Oc1c(C)ccccc1=O
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
136.052g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
136.15g/mol
Monoisotopic Mass:
136.052g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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