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1. Introduction of 3',4'-Dimethylacetophenone
The 3',4'-Dimethylacetophenone, with its CAS NO 3637-01-2, is a kind of red brown liquid. It has synonyms of Acetophenone,3',4'-dimethyl- (6CI,7CI,8CI);1-(3,4-Dimethylphenyl)ethanone;3,4-Dimethylacetophenone;3',4'-Dimethylacetophenone and Methyl 3,4-dimethylphenylketone.
2. Properties of 3',4'-Dimethylacetophenone
Molecular Weight 148.20168 [g/mol]
Molecular Formula C10H12O
XLogP3 2.9
H-Bond Acceptor 1
Rotatable Bond Count 1
Tautomer Count 9
Exact Mass 148.088815
MonoIsotopic Mass 148.088815
Topological Polar Surface Area 17.1
Heavy Atom Count 11
Complexity 151
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 1
Feature 3D Ring Count 1
Effective Rotor Count 1
Conformer Sampling RMSD 0.4
CID Conformer Count 4
3. Structure descriptors of 3',4'-Dimethylacetophenone
IUPAC Name: 1-(3,4-dimethylphenyl)ethanone
InChI: InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3
InChIKey: WPRAXAOJIODQJR-UHFFFAOYSA-N
Canonical SMILES : CC1=C(C=C(C=C1)C(=O)C)C
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