Name: METHYL 4-FLUORO-3-HYDROXYBENZOATE
SKU: 214822-96-5

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Basic Information

Molecular Structure:
CAS No.:	214822-96-5
Name:	METHYL 4-FLUORO-3-HYDROXYBENZOATE
Article Data:	18

Formula:	C₈H₇FO₃
Molecular Weight:	170.14
Synonyms:	4-Fluoro-3-hydroxybenzoicacid methyl ester;Methyl 4-fluoro-3-hydroxybenzoate;
Density:	1.309 g/cm³
Melting Point:	89-91°C
Boiling Point:	268.9 °C at 760 mmHg
Flash Point:	116.4 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	46.53000
LogP:	1.31790

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Specification

The Benzoic acid,4-fluoro-3-hydroxy-, methyl ester, with CAS registry number 214822-96-5, belongs to the following product categories: (1)Aromatic Esters; (2)Phenylacetic acid; (3)Acids & Esters; (4)Fluorine Compounds; (5)Phenols. It has the systematic name of methyl 4-fluoro-3-hydroxybenzoate. And the chemical formula of this chemical is C₈H₇FO₃.

Physical properties of Benzoic acid,4-fluoro-3-hydroxy-, methyl ester: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 25.16; (6)ACD/BCF (pH 7.4): 19.1; (7)ACD/KOC (pH 5.5): 349.76; (8)ACD/KOC (pH 7.4): 265.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 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: 116.4 °C; (20)Enthalpy of Vaporization: 52.74 kJ/mol; (21)Boiling Point: 268.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00452 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,4-fluoro-3-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: Fc1ccc(cc1O)C(=O)OC
(2)InChI: InChI=1/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
(3)InChIKey: CUGWNEOTLGLGDG-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
(5)Std. InChIKey: CUGWNEOTLGLGDG-UHFFFAOYSA-N