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CAS No.: | 391-92-4 |
---|---|
Name: | METHYL 5-FLUORO-2-HYDROXYBENZOATE |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C8H7FO3 |
Molecular Weight: | 294.71 |
Synonyms: | Salicylicacid, 5-fluoro-, methyl ester (7CI,8CI);Methyl 5-fluoro-2-hydroxybenzoate;Methyl 5-fluorosalicylate; |
Density: | 1.309g/cm3 |
Melting Point: | 30-34°C |
Boiling Point: | 239.1 °C at 760 mmHg |
Flash Point: | 98.4 °C |
Appearance: | Pale yellow low melting solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 46.53000 |
LogP: | 1.31790 |
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The Benzoic acid,5-fluoro-2-hydroxy-, methyl ester, with CAS registry number 391-92-4, belongs to the following product categories: (1)Benzoic acid; (2)C8 to C9; (3)Carbonyl Compounds; (4)Esters. It has the systematic name of methyl 5-fluoro-2-hydroxybenzoate. This chemical is a kind of pale yellow low melting solid. And the chemical formula of this chemical is C8H7FO3.
Physical properties of Benzoic acid,5-fluoro-2-hydroxy-, methyl ester: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 69.14; (6)ACD/BCF (pH 7.4): 68.85; (7)ACD/KOC (pH 5.5): 721.92; (8)ACD/KOC (pH 7.4): 718.86; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 39.9 cm3; (15)Molar Volume: 129.9 cm3; (16)Polarizability: 15.81×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.309 g/cm3; (19)Flash Point: 98.4 °C; (20)Enthalpy of Vaporization: 49.53 kJ/mol; (21)Boiling Point: 239.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0265 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,5-fluoro-2-hydroxy-, methyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(F)ccc1O
(2)InChI: InChI=1/C8H7FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
(3)InChIKey: DGHBWVVOJLVMFF-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
(5)Std. InChIKey: DGHBWVVOJLVMFF-UHFFFAOYSA-N