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Methyl 3,4-difluorobenzoate

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Name

Methyl 3,4-difluorobenzoate

EINECS N/A
CAS No. 369-25-5 Density 1.268g/cm3
PSA 26.30000 LogP 1.75140
Solubility N/A Melting Point 23-27 °C(lit.)
Formula C8H6F2O2 Boiling Point 204.2 °C at 760 mmHg
Molecular Weight 172.131 Flash Point 75.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/39 Risk Codes 22-37/38-41
Molecular Structure Molecular Structure of 369-25-5 (METHYL 3,4-DIFLUOROBENZOATE) Hazard Symbols HarmfulXn
Synonyms

3,4-Difluorobenzoicacid methyl ester;Methyl 3,4-difluorobenzoate;

Article Data 10

Methyl 3,4-difluorobenzoate Specification

The Methyl 3,4-difluorobenzoate, with cas registry number 369-25-5, belongs to the following product categories: (1)Aromatic Esters; (2)Acids & Esters; (3)Fluorine Compounds; (4)C8 to C9; (5)Carbonyl Compounds; (6)Esters. Its systematic name and its IUPAC name are the same, which is methyl 3,4-difluorobenzoate.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.14; (6)ACD/BCF (pH 7.4): 42.14; (7)ACD/KOC (pH 5.5): 506.48; (8)ACD/KOC (pH 7.4): 506.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 38.01 cm3; (15)Molar Volume: 135.7 cm3; (16)Polarizability: 15.06×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Enthalpy of Vaporization: 44.04 kJ/mol; (19)Vapour Pressure: 0.267 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Methyl 3,4-difluorobenzoate 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. Besides this, this chemical is harmful  if swallowed and it has risk of serious damage to the eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(C(=O)OC)cc1F
(2)InChI: InChI=1/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
(3)InChIKey: DWRVHDWKWKFSAI-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
(5)Std. InChIKey: DWRVHDWKWKFSAI-UHFFFAOYSA-N

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