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1003710-01-7

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Basic Information
CAS No.: 1003710-01-7
Name: 2,5-Difluoro-3-Methylbenzoic Acid
Molecular Structure:
Molecular Structure of 1003710-01-7 (2,5-Difluoro-3-Methylbenzoic Acid)
Formula: C8H6F2O2
Molecular Weight: 172.1
Synonyms: 2,5-Difluoro-3-Methylbenzoic Acid;BENZOIC ACID, 2,5-DIFLUORO-3-METHYL-
Density: 1.359 g/cm3
Boiling Point: 259.9 °C at 760 mmHg
Flash Point: 111 °C
PSA: 37.30000
LogP: 1.97140
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Specification

The Benzoicacid, 2,5-difluoro-3-methyl-, with its CAS registry number 1003710-01-7, has the systematic name of 2,5-difluoro-3-methyl-benzoic acid. And it has the molecular formula of C8H6F2O2 and the molecular weight of 172.1. Besides, it belongs to the product categories which include Fluorin-contained Benzoic acid series.

The characteristics of Benzoicacid, 2,5-difluoro-3-methyl- are as follows: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)#H bond acceptors: 2; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 1; (7)Polar Surface Area: 37.3 Å2; (8)Index of Refraction: 1.511; (9)Molar Refractivity: 37.99 cm3; (10)Molar Volume: 126.6 cm3; (11)Polarizability: 15.06×10-24cm3; (12)Surface Tension: 41.4 dyne/cm; (13)Density: 1.359 g/cm3; (14)Flash Point: 111 °C; (15)Enthalpy of Vaporization: 52.57 kJ/mol; (16)Boiling Point: 259.9 °C at 760 mmHg; (17)Vapour Pressure: 0.00643 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Fc1cc(C(O)=O)c(F)c(C)c1
(2)InChI:InChI=1/C8H6F2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12) 
(3)InChIKey:PATNBLNHYHHRQH-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C8H6F2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
(5)Std. InChIKey:PATNBLNHYHHRQH-UHFFFAOYSA-N