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773135-70-9

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Basic Information
CAS No.: 773135-70-9
Name: 2,6-Dimethyl-4-fluorobenzoic acid ethyl ester
Molecular Structure:
Molecular Structure of 773135-70-9 (2,6-Dimethyl-4-fluorobenzoic acid ethyl ester)
Formula: C11H13FO2
Molecular Weight: 196.2181
Synonyms: ethyl 4-fluoro-2,6-dimethylbenzoate;
Density: 1.087 g/cm3
Boiling Point: 241.13 °C at 760 mmHg
Flash Point: 96.83 °C
PSA: 26.30000
LogP: 2.61920
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Specification

The 2,6-Dimethyl-4-fluorobenzoic acid ethyl ester, with the CAS registry number 773135-70-9, has the systematic name and IUPAC name of ethyl 4-fluoro-2,6-dimethyl-benzoate. And the molecular formula of the chemical is C11H13FO2.

The characteristics of 2,6-Dimethyl-4-fluorobenzoic acid ethyl ester are as followings: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.515; (4)ACD/LogD (pH 7.4): 3.515; (5)ACD/BCF (pH 5.5): 276.189; (6)ACD/BCF (pH 7.4): 276.189; (7)ACD/KOC (pH 5.5): 1945.457; (8)ACD/KOC (pH 7.4): 1945.457; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 52.303 cm3; (15)Molar Volume: 180.593 cm3; (16)Polarizability: 20.734×10-24cm3; (17)Surface Tension: 33.453 dyne/cm; (18)Density: 1.087 g/cm3; (19)Flash Point: 96.83 °C; (20)Enthalpy of Vaporization: 47.807 kJ/mol; (21)Boiling Point: 241.13 °C at 760 mmHg; (22)Vapour Pressure: 0.037 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)c1c(cc(cc1C)F)C
(2)InChI: InChI=1/C11H13FO2/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5-6H,4H2,1-3H3
(3)InChIKey: IBVPOZMSDKBUMP-UHFFFAOYAU