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| CAS No.: | 72373-81-0 |
|---|---|
| Name: | METHYL 2-FLUORO-6-HYDROXYBENZOATE |
| Molecular Structure: | |
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| Formula: | C8H7FO3 |
| Molecular Weight: | 170.14 |
| Synonyms: | 2-Fluoro-6-hydroxybenzoicacid methyl ester;Methyl 2-fluoro-6-hydroxybenzoate;Methyl 6-fluorosalicylate;Benzoic acid, 2-fluoro-6-hydroxy-, methyl ester; |
| Density: | 1.309 g/cm3 |
| Melting Point: | 71°C |
| Boiling Point: | 235.4 °C at 760 mmHg |
| Flash Point: | 96.1 °C |
| Appearance: | Brown or red oil |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 46.53000 |
| LogP: | 1.31790 |
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Specification
The Benzoic acid,2-fluoro-6-hydroxy-, methyl ester, with the CAS registry number 72373-81-0, has the systematic name of methyl 2-fluoro-6-hydroxybenzoate. It belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C8H7FO3.
The characteristics of Benzoic acid,2-fluoro-6-hydroxy-, methyl ester are as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 38.05; (6)ACD/BCF (pH 7.4): 36.48; (7)ACD/KOC (pH 5.5): 470.73; (8)ACD/KOC (pH 7.4): 451.27; (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: 96.1 °C; (20)Enthalpy of Vaporization: 49.13 kJ/mol; (21)Boiling Point: 235.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0328 mmHg at 25°C.
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: O=C(OC)c1c(F)cccc1O
(2)InChI: InChI=1/C8H7FO3/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,10H,1H3
(3)InChIKey: ZSIIFQFGYNHHOP-UHFFFAOYAW