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2-benzoyl-2,3-dihydroinden-1-one 5323-75-1 98%
Identification and Related Records
【Name】
2-benzoyl-2,3-dihydro-1H-inden-1-one
【CAS Registry number】
5323-75-1
【Synonyms】
1H-inden-1-one, 2-benzoyl-2,3-dihydro-
2-Benzoylindan-1-one
【Molecular Formula】
C16H12O2 (Products with the same molecular formula)
【Molecular Weight】
236.2653
【Inchi】
InChI=1/C16H12O2/c17-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16(14)18/h1-9,14H,10H2
【Canonical SMILES】
C1C(C(=O)C2=CC=CC=C21)C(=O)C3=CC=CC=C3
【MOL File】
5323-75-1.mol
Chemical and Physical Properties
【Density】
1.23g/cm3
【Boiling Point】
402.6°C at 760 mmHg
【Refractive Index】
1.628
【Flash Point】
150.8°C
【Computed Properties】
Molecular Weight:236.26528 [g/mol]
Molecular Formula:C16H12O2
XLogP3-AA:3.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:236.08373
MonoIsotopic Mass:236.08373
Topological Polar Surface Area:34.1
Heavy Atom Count:18
Formal Charge:0
Complexity:341
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2.4
Conformer Sampling RMSD:0.6
CID Conformer Count:18
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