Name: METHYL 3,4-DIFLUOROBENZOATE
SKU: 369-25-5

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Basic Information

Molecular Structure:
CAS No.:	369-25-5
Name:	METHYL 3,4-DIFLUOROBENZOATE
Article Data:	10

Formula:	C₈H₆F₂O₂
Molecular Weight:	172.131
Synonyms:	3,4-Difluorobenzoicacid methyl ester;Methyl 3,4-difluorobenzoate;
Density:	1.268g/cm³
Melting Point:	23-27 °C(lit.)
Boiling Point:	204.2 °C at 760 mmHg
Flash Point:	75.4 °C
Hazard Symbols:	Xn
Risk Codes:	22-37/38-41
Safety:	26-36/39
PSA:	26.30000
LogP:	1.75140

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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