CAS No.2089-33-0,1-(4-Methylphenyl)ethanone oxime Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2089-33-0
Name:	1-(4-Methylphenyl)ethanone oxime
Article Data:	98

Formula:	C₉H₁₁NO
Molecular Weight:	149.192
Synonyms:	Ethanone, 1- (4-methylphenyl)-, oxime;Acetophenone, 4-methyl-, oxime;Methyl p-tolyl ketone oxime;p-Methylacetophenone oxime;Ethanone, 1-(4-methylphenyl)-, oxime (9CI);4-Methylacetophenone oxime;4-07-00-00702 (Beilstein Handbook Reference);
Density:	1g/cm³
Melting Point:	85-87 °C
Boiling Point:	259.4°C at 760 mmHg
Flash Point:	149.1°C
PSA:	32.59000
LogP:	2.19320

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Specification

This product is an organic compound with the formula C₉H₁₁NO. The systematic name of this chemical is 1-(4-Methylphenyl)ethanone oxime. With the CAS registry number 2089-33-0, it is also named as p-Methylacetophenone oxime. In addition, the molecular weight is 149.19. Its classification code is Drug / Therapeutic Agent.

Computational chemistry data of 1-(4-Methylphenyl)ethanone oxime are: (1)XLogP3: 2.4; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 7; (6)Exact Mass: 149.084064; (7)MonoIsotopic Mass: 149.084064; (8)Topological Polar Surface Area: 32.6; (9)Heavy Atom Count: 11; (10)Formal Charge: 0; (11)Complexity: 146; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 1; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

Preparation: this chemical can be prepared by 1-methyl-4-vinyl-benzene at the ambient temperature. This reaction will need reagents EtONO, Et₄NBH₄, ClCoIII(DH)₂py and solvent benzene with the reaction time of 27 hours. The yield is about 96%.

1-(4-Methylphenyl)ethanone oxime can be prepared by 1-methyl-4-vinyl-benzene at the ambient temperature

Uses of 1-(4-Methylphenyl)ethanone oxime: it can be used to produce 1-p-tolyl-ethanone at the temperature of 20 °C. It will need reagent γ-picolinium chlorocromate and solvent CH₂Cl₂ with the reaction time of 4.5 hours. The yield is about 95%.

1-(4-Methylphenyl)ethanone oxime can be used to produce 1-p-tolyl-ethanone at the temperature of 20 °C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=NO)C
(2)Isomeric SMILES: CC1=CC=C(C=C1)/C(=N/O)/C
(3)InChI: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)8(2)10-11/h3-6,11H,1-2H3/b10-8+
(4)InChIKey: XAAUYUMBCPRWED-CSKARUKUSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 2gm/kg (2000mg/kg)		Medicina Experimentalis. Vol. 11, Pg. 137, 1964.