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| CAS No.: | 180636-50-4 |
|---|---|
| Name: | Methyl 4-fluoro-3-methylbenzoate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H9FO2 |
| Molecular Weight: | 168.168 |
| Synonyms: | 4-Fluoro-3-methylbenzoic acid methyl ester;Methyl 4-fluoro-3-methylbenzoate; |
| Density: | 1.137 g/cm3 |
| Boiling Point: | 219.2 °C at 760 mmHg |
| Flash Point: | 84.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 26.30000 |
| LogP: | 1.92070 |
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Specification
The Benzoic acid,4-fluoro-3-methyl-, methyl ester, with the CAS registry number 180636-50-4, is also known as 4-Fluoro-3-methylbenzoic acid methyl ester. This chemical's molecular formula is C9H9FO2 and molecular weight is 168.17. What's more, its systematic name is Methyl 4-fluoro-3-methylbenzoate and it belongs to the product categories of Blocks; Carboxes; Fluoro Compounds.
Physical properties of Benzoic acid,4-fluoro-3-methyl-, methyl ester are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 70.91; (6)ACD/BCF (pH 7.4): 70.91; (7)ACD/KOC (pH 5.5): 735.07; (8)ACD/KOC (pH 7.4): 735.07; (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: 1.491; (14)Molar Refractivity: 42.84 cm3; (15)Molar Volume: 147.8 cm3; (16)Polarizability: 16.98×10-24 cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.137 g/cm3; (19)Flash Point: 84.1 °C; (20)Enthalpy of Vaporization: 45.57 kJ/mol; (21)Boiling Point: 219.2 °C at 760 mmHg; (22)Vapour Pressure: 0.121 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(ccc1F)C(=O)OC
(2)InChI: InChI=1/C9H9FO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
(3)InChIKey: OCDIFIYFPFLAOU-UHFFFAOYSA-N