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| CAS No.: | 699-90-1 |
|---|---|
| Name: | 3-FLUORO-2-METHYLBENZOIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H7FO2 |
| Molecular Weight: | 154.141 |
| Synonyms: | o-Toluic acid, 3-fluoro- (7CI,8CI);NSC 60050;3-Fluoro-o-toluic acid;Benzoic acid, 3-fluoro-2-methyl-; |
| Density: | 1.258 g/cm3 |
| Melting Point: | 158-160 °C(lit.) |
| Boiling Point: | 261.2 °C at 760 mmHg |
| Flash Point: | 111.8 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 1.83230 |
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Specification
The Benzoicacid, 3-fluoro-2-methyl-, with the CAS registry number 699-90-1, has the systematic name and IUPAC name of 3-fluoro-2-methylbenzoic acid. It belongs to the following product categories: Fluorin-contained Benzoic acid series; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H7FO2.
The characteristics of Benzoicacid, 3-fluoro-2-methyl- are as followings: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.49; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 38 cm3; (14)Molar Volume: 122.4 cm3; (15)Polarizability: 15.06×10-24cm3; (16)Surface Tension: 43.3 dyne/cm; (17)Density: 1.258 g/cm3; (18)Flash Point: 111.8 °C; (19)Enthalpy of Vaporization: 52.71 kJ/mol; (20)Boiling Point: 261.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00594 mmHg at 25°C.
Uses of Benzoicacid, 3-fluoro-2-methyl-: It can react with iodomethane to produce 3-fluoro-2-methylbenzoic acid. And the yield is about 74%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and 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: Fc1cccc(C(=O)O)c1C
(2)InChI: InChI=1/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: XMKZAIHFVHJGPV-UHFFFAOYAY