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  • Ethanone,1-(2,5-dimethoxyphenyl)
Name:Ethanone,1-(2,5-dimethoxyphenyl)
CAS No:1201-38-3

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(2,5-dimethoxyphenyl)-
【Iupac name】
1-(2,5-dimethoxyphenyl)ethanone
【CAS Registry number】
1201-38-3
【Synonyms】
3,5-Dimethoxy acetophenone
Acetophenone,2',5'-dimethoxy- (6CI,7CI,8CI)
1-(2,5-Dimethoxyphenyl)ethanone
Methyl 2,5-dimethoxyphenyl ketone
NSC 62094
【EINECS(EC#)】
214-858-0
【Molecular Formula】
C10H12O3 (Products with the same molecular formula)
【Molecular Weight】
180.2
【Inchi】
InChI=1/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3
【InChIKey】
FAXUIYJKGGUCBO-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=C(C=CC(=C1)OC)OC
【MOL File】
1201-38-3.mol

Chemical and Physical Properties

【Appearance】
Clear, yellow liquid.
【Density】
1.139
【Melting Point】
18-20℃
【Boiling Point】
155-158℃ (11 mmHg)
【Vapour】
0.00164mmHg at 25°C
【Refractive Index】
1.5421-1.5441
【Flash Point】
>230 ºF
【Solubilities】
Slightly soluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:180.20048 [g/mol]
Molecular Formula:C10H12O3
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:180.078644
MonoIsotopic Mass:180.078644
Topological Polar Surface Area:35.5
Heavy Atom Count:13
Formal Charge:0
Complexity:179
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Safety Statements 】
S24/25
【HazardClass】
3
【Hazard Note】
Irritant
【PackingGroup 】
I; II; III

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