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  • Ethanone,1-(2,4-dimethoxyphenyl)
Name:Ethanone,1-(2,4-dimethoxyphenyl)
CAS No:829-20-9

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(2,4-dimethoxyphenyl)-
【Iupac name】
1-(2,4-dimethoxyphenyl)ethanone
【CAS Registry number】
829-20-9
【Synonyms】
Acetophenone,2,4-dimethoxy- (3CI)
Acetophenone, 2',4'-dimethoxy- (6CI,7CI,8CI)
1-(2,4-Dimethoxyphenyl)ethanone
NSC 46645
【EINECS(EC#)】
212-587-2
【Molecular Formula】
C10H12O3 (Products with the same molecular formula)
【Molecular Weight】
180.2
【Inchi】
InChI=1/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3
【InChIKey】
VQTDPCRSXHFMOL-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=C(C=C(C=C1)OC)OC
【MOL File】
829-20-9.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystalline powder
【Density】
1.066 g/cm3
【Melting Point】
38-42℃
【Boiling Point】
288℃
【Flash Point】
>230 °F
【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:9

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Sensitive】
Light Sensitive

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