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394-50-3

Basic Information
CAS No.: 394-50-3
Name: Benzaldehyde,3-fluoro-2-hydroxy-
Molecular Structure:
Molecular Structure of 394-50-3 (Benzaldehyde,3-fluoro-2-hydroxy-)
Formula: C7H5FO2
Molecular Weight: 140.11
Synonyms: Salicylaldehyde,3-fluoro- (8CI);2-Hydroxy-3-fluorobenzaldehyde;3-Fluorosalicylaldehyde;
EINECS: -0
Density: 1.35 g/cm3
Melting Point: 68-70 °C(lit.)
Boiling Point: 176.2 °C at 760 mmHg
Flash Point: 60.4 °C
Solubility:
Appearance: White to light yellow crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
Transport Information:
PSA: 37.30000
LogP: 1.34380
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Specification

The 3-Fluoro-2-hydroxybenzaldehyde, with the CAS registry number 394-50-3, is also called 3-Fluorosalicylaldehyde. And the molecular formula of this chemical is C7H5FO2. It is white to light yellow crystalline powder which is air sensitive, and belongs to the following product categories: Fluorobenzene; Aromatic Aldehydes & Derivatives (substituted); Aryl; Hydroxy; Organohalides; Benzenes; Aldehydes; C7; Carbonyl Compounds.

The physical properties of 3-Fluoro-2-hydroxybenzaldehyde are as following: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 19.98; (6)ACD/BCF (pH 7.4): 5.12; (7)ACD/KOC (pH 5.5): 293.71; (8)ACD/KOC (pH 7.4): 75.23; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 34.88 cm3; (15)Molar Volume: 103.7 cm3; (16)Polarizability: 13.82×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 60.4 °C; (20)Enthalpy of Vaporization: 42.95 kJ/mol; (21)Boiling Point: 176.2 °C at 760 mmHg; (22)Vapour Pressure: 0.82 mmHg at 25°C.

Uses of 3-Fluoro-2-hydroxybenzaldehyde: It can react with propan-2-one to produce 4-(3-fluoro-2-hydroxy-phenyl)-but-3-en-2-one. And it is a Claisen-Schmidt condensation. This reaction will need reagent NaOH, and the solvent H2O. The reaction temperature is 20°C, and the yield is about 93%.

3-Fluoro-2-hydroxybenzaldehyde can react with propan-2-one to produce 4-(3-fluoro-2-hydroxy-phenyl)-but-3-en-2-one

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(C=O)c1O
(2)InChI: InChI=1/C7H5FO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H
(3)InChIKey: NWDHTEIVMDYWQJ-UHFFFAOYAY