Benzoic acid,2-(phenoxymethyl)- (724-98-1)

The 2-(Phenoxymethyl)benzoic acid, with CAS registry number 724-98-1, belongs to the following product category: Organic acids. It has the systematic name of 2-(phenoxymethyl)benzoic acid. And this chemical should be stored in cool, dry place in tightly closed containers. What's more, its EINECS is 211-967-5.

Physical properties of 2-(Phenoxymethyl)benzoic acid: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 5.74; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.41; (8)ACD/KOC (pH 7.4): 1.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 64.34 cm³; (15)Molar Volume: 186.6 cm³; (16)Polarizability: 25.5×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Enthalpy of Vaporization: 67.73 kJ/mol; (19)Vapour Pressure: 7.29E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-phenoxymethyl-benzoic acid methyl ester. This reaction will need reagent alcoholic KOH-solution.

Uses of 2-(Phenoxymethyl)benzoic acid: it can be used to produce 6H-dibenzo[b,e]oxepin-11-one. This reaction will need reagents (CF₃CO)₂O, BF₃^.Et₂O and solvent CH₂Cl₂. The reaction time is 1 hour(s). The yield is about 79%.

When you are using this chemical, please be cautious about it as the following:
The 2-(Phenoxymethyl)benzoic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cccc1)COc2ccccc2
(2)InChI: InChI=1/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
(3)InChIKey: YKNORODREYVARM-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
(5)Std. InChIKey: YKNORODREYVARM-UHFFFAOYSA-N