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  • Ethanone,1-(3,4-dimethoxyphenyl)
Name:Ethanone,1-(3,4-dimethoxyphenyl)
CAS No:1131-62-0

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(3,4-dimethoxyphenyl)-
【Iupac name】
1-(3,4-dimethoxyphenyl)ethanone
【CAS Registry number】
1131-62-0
【Synonyms】
Methyl 3,4-dimethoxyphenyl ketone
NSC16944
NSC 18708
1-(3,4-Dimethoxyphenyl)ethanone
3,4-Dimethoxyphenyl methyl ketone
4-Acetylveratrole
Acetoveratrone
Acetophenone,3',4'-dimethoxy- (6CI,7CI,8CI)
【EINECS(EC#)】
214-468-0
【Molecular Formula】
C10H12O3 (Products with the same molecular formula)
【Molecular Weight】
180.2
【Inchi】
InChI=1/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
【InChIKey】
IQZLUWLMQNGTIW-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=CC(=C(C=C1)OC)OC
【MOL File】
1131-62-0.mol

Chemical and Physical Properties

【Appearance】
near white crystal powder
【Density】
286
【Melting Point】
48-52℃
【Boiling Point】
286-288℃
【Vapour】
0.00255mmHg at 25°C
【Refractive Index】
1.499
【Flash Point】
>110℃
【Water】
SOLUBLE IN HOT WATER
【Solubilities】
SOLUBLE IN HOT WATER
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29145000
【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:12

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Safety Statements 】
S24/25
【Safety】

Hazard Codes:  Xi 
Safety Statements:  24/25 (24/25:  Avoid contact with skin and eyes)
WGK Germany:  3
HS Code:  29145000

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