CAS No.122-46-3,M-CRESYL ACETATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122-46-3
Name:	M-CRESYL ACETATE
Article Data:	104

Formula:	C₉H₁₀O₂
Molecular Weight:	150.177
Synonyms:	Aceticacid, m-tolyl ester (6CI,7CI,8CI);3-Acetoxytoluene;3-Cresyl acetate;3-Methylphenol acetate;3-Methylphenyl acetate;3-Tolyl acetate;Acetic acidm-cresol ester;Cresatin;Kresatin;NSC 4795;m-Acetoxytoluene;m-Cresolacetate;m-Cresyl acetate;m-Methylphenyl acetate;m-Tolyl acetate;
EINECS:	204-546-2
Density:	1.047 g/cm³
Melting Point:	12°C(lit.)
Boiling Point:	211.4 °C at 760 mmHg
Flash Point:	85.2 °C
Solubility:	Not miscible or difficult to mix with water.
Appearance:	clear colourless liquid
Safety:	24/25
PSA:	26.30000
LogP:	1.92030

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Specification

The Acetic acid, 3-methylphenyl ester, with the CAS registry number of 122-46-3, is also known as 3-Cresyl acetate. Its EINECS registry number is 204-546-2. This chemical's molecular formula is C₉H₁₀O₂ and molecular weight is 150.17. What's more, its IUPAC name is (3-Methylphenyl) acetate. During using it, you should avoid contacting with skin and eyes.

Physical properties about Acetic acid, 3-methylphenyl ester are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.503; (10)Molar Refractivity: 42.41 cm³; (11)Molar Volume: 143.3 cm³; (12)Surface Tension: 34.1 dyne/cm; (13)Density: 1.047 g/cm³; (14)Flash Point: 85.2 °C; (15)Enthalpy of Vaporization: 44.77 kJ/mol; (16)Boiling Point: 211.4 °C at 760 mmHg; (17)Vapour Pressure: 0.183 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 3-Methyl-phenol with Acetic acid. The reaction needs reagent P₂O₅/SiO₂. The reaction time is 6 hours with reaction temperature of 25 °C. The yield is about 72 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-(2-Hydroxy-4-methyl-phenyl)-ethanone. This reaction needs reagent Zirconium tetrachloride and solvent CH₂Cl₂. The reaction time is 8 hours with reaction temperature of 20 °C. The yield is about 95 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)Oc1cc(C)ccc1
(2) InChI: InChI=1/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
(3) InChIKey: OTGAHJPFNKQGAE-UHFFFAOYAP