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| CAS No.: | 321-21-1 |
|---|---|
| Name: | 4-Fluoro-2-methylbenzoic acid |
| Molecular Structure: | |
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|
|
| Formula: | C8H7FO2 |
| Molecular Weight: | 154.141 |
| Synonyms: | o-Toluicacid, 4-fluoro- (8CI);2-Methyl-4-fluorobenzoic acid;4-Fluoro-o-toluic acid;Benzoic acid, 4-fluoro-2-methyl-; |
| EINECS: | 206-284-4 |
| Density: | 1.258 g/cm3 |
| Melting Point: | 168-172 °C(lit.) |
| Boiling Point: | 265.6 °C at 760 mmHg |
| Flash Point: | 114.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-41 |
| Safety: | 26 |
| PSA: | 37.30000 |
| LogP: | 1.83230 |
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Specification
The Benzoic acid,4-fluoro-2-methyl-, with the CAS registry number 321-21-1, has the systematic name and IUPAC name of 4-fluoro-2-methylbenzoic acid. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Fluorin-contained Benzoic acid series; Benzoic acid; C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H7FO2.
The characteristics of Benzoic acid,4-fluoro-2-methyl- are as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 38 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 15.06×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1.258 g/cm3; (19)Flash Point: 114.5 °C; (20)Enthalpy of Vaporization: 53.2 kJ/mol; (21)Boiling Point: 265.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00452 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful if swallowed, and it also has risk of serious damage to eyes. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(cc(F)cc1)C
(2)InChI: InChI=1/C8H7FO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: KDXOONIQRUZGSY-UHFFFAOYAW