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Benzoic acid, 3-(difluoromethoxy)-

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Name

Benzoic acid, 3-(difluoromethoxy)-

EINECS N/A
CAS No. 4837-19-8 Density 1.37 g/cm3
PSA 46.53000 LogP 1.98620
Solubility N/A Melting Point 105°C
Formula C8H6F2O3 Boiling Point 287.3 °C at 760 mmHg
Molecular Weight 188.131 Flash Point 127.6 °C
Transport Information N/A Appearance white to off-white powder, solid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4837-19-8 (3-(DIFLUOROMETHOXY)BENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

m-Anisicacid, a,a-difluoro- (7CI,8CI);3-(Difluoromethoxy)benzoic acid;m-(Difluoromethoxy)benzoic acid;a,a-Difluoro-m-anisic acid;

Article Data 4

Benzoic acid, 3-(difluoromethoxy)- Specification

This chemical is called Benzoic acid, 3-(difluoromethoxy)-, and its systematic name is 3-(difluoromethoxy)benzoic acid. With the molecular formula of C8H6F2O3, its molecular weight is 188.13. The CAS registry number of this chemical is 4837-19-8. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts.

Other characteristics of the Benzoic acid, 3-(difluoromethoxy)- can be summarised as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.28; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 40.14 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 15.91×10-24cm3; (16)Surface Tension: 38.7 dyne/cm; (17)Density: 1.37 g/cm3; (18)Flash Point: 127.6 °C; (19)Enthalpy of Vaporization: 55.61 kJ/mol; (20)Boiling Point: 287.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00116 mmHg at 25°C.

Uses of this chemical: The di(m-difluoromethoxybenzoyl) peroxide could be obtained by the reactant of Benzoic acid, 3-(difluoromethoxy)-. This reaction needs the reagent of N,N'-dicyclohexylcarbodiimide/30percent H2O2, and the solvent of CH2Cl2, diethyl ether. The yield is 95 %. This reaction should be taken for 2 hours at the temperature of 0-2 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)Oc1cc(ccc1)C(=O)O
2.InChI: InChI=1/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
3.InChIKey: OKKDGIXOKWOMRD-UHFFFAOYAX

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