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  • Acetic acid,2-phenoxy-, methyl ester
Name:Acetic acid,2-phenoxy-, methyl ester
CAS No:2065-23-8

PRODUCT DESCRIPTION

【Name】
Acetic acid,2-phenoxy-, methyl ester
【Iupac name】
methyl 2-phenoxyacetate
【CAS Registry number】
2065-23-8
【Synonyms】
Aceticacid, phenoxy-, methyl ester (6CI,7CI,8CI,9CI)
Methyl phenoxyacetate
NSC32414
Phenoxyacetic acid methyl ester
【EINECS(EC#)】
218-176-4
【Molecular Formula】
C9H10O3 (Products with the same molecular formula)
【Molecular Weight】
166.18
【Inchi】
InChI=1/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
【InChIKey】
BZCKRPHEZOHHBK-UHFFFAOYSA-N
【Canonical SMILES】
COC(=O)COC1=CC=CC=C1
【MOL File】
2065-23-8.mol

Chemical and Physical Properties

【Appearance】
Pale yellow liquid or crystal
【Density】
1.149
【Melting Point】
97 - 100
【Boiling Point】
243℃
【Vapour】
0.0294mmHg at 25°C
【Refractive Index】
1.513-1.515
【Flash Point】
>110℃
【Solubilities】
Slightly soluble
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:166.1739 [g/mol]
Molecular Formula:C9H10O3
XLogP3:1.4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:166.062994
MonoIsotopic Mass:166.062994
Topological Polar Surface Area:35.5
Heavy Atom Count:12
Formal Charge:0
Complexity:139
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:2
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:26

Safety and Handling

【Safety Statements 】
S24/25
【Specification】

The CAS register number of Methyl phenoxyacetate is 2065-23-8. It also can be called as Phenoxyacetic acid methyl ester and the IUPAC name about this chemical is methyl 2-phenoxyacetate. It belongs to the following product categories, such as C8 to C9, Carbonyl Compounds, Esters and so on. When you are using it, please avoid contact with skin and eyes.

Physical properties about Methyl phenoxyacetate are: (1)ACD/LogP: 1.41; (2)ACD/LogD (pH 5.5): 1.41; (3)ACD/LogD (pH 7.4): 1.41; (4)ACD/BCF (pH 5.5): 6.93; (5)ACD/BCF (pH 7.4): 6.93; (6)ACD/KOC (pH 5.5): 139.16; (7)ACD/KOC (pH 7.4): 139.16; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 35.53Å2; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 43.97 cm3; (13)Molar Volume: 149.9 cm3; (14)Polarizability: 17.43x10-24cm3; (15)Surface Tension: 36.3 dyne/cm; (16)Enthalpy of Vaporization: 48.21 kJ/mol; (17)Boiling Point: 245 °C at 760 mmHg; (18)Vapour Pressure: 0.0294 mmHg at 25°C.

Preparation: this chemical can be prepared by chloroacetic acid methyl ester and phenol. This reaction will need reagent K2CO3, NaI and solvent acetone. The reaction time is 10 hour(s) at heating. The yield is about 96%.

Uses of Methyl phenoxyacetate: it can be used to produce 2-phenoxy-ethanol at temperature of 20 ℃. This reaction will need reagent diisobutylaluminium hydride and solvent toluene with reaction time of 1.5 hours. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)COc1ccccc1
(2)InChI: InChI=1/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: BZCKRPHEZOHHBK-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(5)Std. InChIKey: BZCKRPHEZOHHBK-UHFFFAOYSA-N

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